Wiberg bond order&optimization2022calculation related topicsSPenergyNBO(localized)vsMO(delocalized)NBO Wiberg bond index:Optimization
Wiberg bond order & optimization 2022 calculation related topics • SP energy • NBO (localized) vs MO (delocalized) • NBO Wiberg bond index • Optimization
NBOWibergbondindexManually modified input%chk=...leg1-singlePoint\E201-nbo-bondOrder.chk#p hf/6-31g(d) pop=nboreadblank lineNBO chargeisFormaldehydeWibergbondindexcomputed bydefaultblank line01c0.000000000.000000000-0.5425000000.000000000.000000000.67750000H0.000000000.94000000-1.08250000H0.00000000-0.94000000-1.08250000blank lineSnbo bndidx SendPopulationhttp://gaussian.com/population/blanklineNBOnbo6.chem.wisc.eduNBO3embeddedinGaussian2
NBO Wiberg bond index 2 Manually modified input %chk= .\eg1-singlePoint\E2_01-nbo-bondOrder.chk #p hf/6-31g(d) pop=nboread blank line Formaldehyde Wiberg bond index blank line 0 1 C 0.00000000 0.00000000 -0.54250000 O 0.00000000 0.00000000 0.67750000 H 0.00000000 0.94000000 -1.08250000 H 0.00000000 -0.94000000 -1.08250000 blank line $nbo bndidx $end blank line Population http://gaussian.com/population/ NBO nbo6.chem.wisc.edu NBO3 embedded in Gaussian NBO charge is computed by default
NBOWiberg bond indexE2 01-nbo-bondOrder.outPopulationhttp://gaussian.com/population/WibergbondindexmatrixintheNAObasis:NBOnbo6.chem.wisc.edu2341AtomNBO3embeddedinGaussian1.C0.00001.86590.93750.9375GV6 open log file2.01.8659 0.0000 0.0420 0.0420results/bond3.H0.93750.04200.00000.0051properties/orderand show4.H0.93750.04200.00510.0000numberH,0.941.87OTotalLewis15.90738(99.4211%)0.94Valencenon-Lewis0.07123（0.4452%)Rydbergnon-Lewis0.02139(0.1337%)Totalunit 1 16.00000 (100.0000%)3
NBO Wiberg bond index 3 E2_01-nbo-bondOrder.out Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 - - - - - 1. C 0.0000 1.8659 0.9375 0.9375 2. O 1.8659 0.0000 0.0420 0.0420 3. H 0.9375 0.0420 0.0000 0.0051 4. H 0.9375 0.0420 0.0051 0.0000 Population http://gaussian.com/population/ NBO nbo6.chem.wisc.edu NBO3 embedded in Gaussian 1.87 0.94 0.94 - Total Lewis 15.90738 ( 99.4211%) Valence non-Lewis 0.07123 ( 0.4452%) Rydberg non-Lewis 0.02139 ( 0.1337%) - Total unit 1 16.00000 (100.0000%) GV6 open log file, results/bond properties/order and show number
Exercises2.Build the molecules below, calculate their bondorder, compare their MOs and NBOs, using themodel chemistry of hf/3-21gformicacidocta-1.3.5.7-tetraene
2.Build the molecules below, calculate their bond order, compare their MOs and NBOs, using the model chemistry of hf/3-21g. Exercises octa-1,3,5,7-tetraene formic acid
Potentialenergycurves(1-DpotentialenergysurfacesPotentialEnergy74pmRepulsiveAttractiveforcesforces-436kJ/mol-104kcal/molMoststablestate5
Potential energy curves (1-D potential energy surfaces) 5