GENERAL INFO

Title: SP_sm4-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337744
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H11FNO
Calculation type: Single point
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.280096
C1 C6 1.506045
C1 C12 1.480738
N2 O3 1.552723
O3 H4 0.973734
O3 H5 0.985780
C6 H8 1.092568
C6 C9 1.532353
C6 H7 1.096107
C9 F23 1.377944
C9 H11 1.094273
C9 H10 1.093971
C12 C14 1.405522
C12 C13 1.402174
C13 H16 1.085450
C13 C15 1.389983
C14 C17 1.391914
C14 H18 1.086683
C15 H20 1.084328
C15 C19 1.394935
C17 H21 1.084314
C17 C19 1.393246
C19 H22 1.084586

Total SCF energy

Value Units
Total Energy -579.10484433710201 Eh
Nuclear Repulsion 685.86330260604097 Eh
Electronic Energy -1264.96814385648963 Eh
One Electron Energy -2134.38727032165070 Eh
Two Electron Energy 869.41912646516107 Eh
Potential Energy -1155.56761590052201 Eh
Kinetic Energy 576.46277156341989 Eh
Virial Ratio 2.00458324961127
Dispersion correction -0.008700038 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.10484434 Eh
Final Single Point Energy -579.11354438
Nuclear Repulsion 685.86330261 Eh
Dispersion correction -0.008700038 Eh

Report data Creative Commons License
This HTML file Creative Commons License