GENERAL INFO

Title: benodanil_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423401
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H10INO
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 0

Bond distances

Atom1 Atom2 Distance
I1 C7 2.098402
O2 C6 1.206920
N3 H17 1.007036
N3 C5 1.400159
N3 C6 1.362901
C4 C8 1.393184
C4 C7 1.391996
C4 C6 1.502269
C5 C10 1.395522
C5 C9 1.394174
C7 C11 1.387650
C8 H18 1.083326
C8 C12 1.384939
C9 C13 1.387010
C9 H19 1.077065
C10 H20 1.084562
C10 C14 1.382720
C11 H21 1.081079
C11 C15 1.386706
C12 C15 1.384896
C12 H22 1.081417
C13 H23 1.082104
C13 C16 1.385364
C14 H24 1.081880
C14 C16 1.386765
C15 H25 1.081800
C16 H26 1.081398

Total SCF energy

Value Units
Total Energy -929.19892102 Eh
Nuclear Repulsion 1170.67591834 Eh
Electronic Energy -2099.87483937 Eh
One Electron Energy -3699.25789955 Eh
Two Electron Energy 1599.38306018 Eh
Potential Energy -1671.48650438 Eh
Kinetic Energy 742.28758336 Eh
Virial Ratio 2.25180448
Dispersion correction -0.010426599 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 121.00271 -121.17807 -0.17536
y 148.68342 -147.79776 0.88566
z 27.87368 -26.54483 1.32886
μ [Debye] 4.08353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -929.19892102 Eh
Final Single Point Energy -929.20934762
Nuclear Repulsion 1170.67591834 Eh
Dispersion correction -0.010426599 Eh

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