GENERAL INFO

Title: benodanil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423404
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 2.100723
O2 C6 1.208942
N3 H17 1.009932
N3 C5 1.403788
N3 C6 1.364259
C4 C8 1.392922
C4 C7 1.389896
C4 C6 1.498859
C5 C9 1.391257
C5 C10 1.392811
C7 C11 1.388460
C8 H18 1.082296
C8 C12 1.382955
C9 H19 1.080160
C9 C13 1.386056
C10 C14 1.383661
C10 H20 1.083082
C11 H21 1.080977
C11 C15 1.385281
C12 H22 1.081372
C12 C15 1.386566
C13 C16 1.385784
C13 H23 1.081795
C14 H24 1.081722
C14 C16 1.386707
C15 H25 1.081691
C16 H26 1.081430

Total SCF energy

Value Units
Total Energy -929.19433331 Eh
Nuclear Repulsion 1245.02208613 Eh
Electronic Energy -2174.21641944 Eh
One Electron Energy -3847.87593412 Eh
Two Electron Energy 1673.65951468 Eh
Potential Energy -1671.49496653 Eh
Kinetic Energy 742.30063323 Eh
Virial Ratio 2.25177629
Dispersion correction -0.013533351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.84195 -34.19168 0.65027
y 138.72855 -138.35615 0.37240
z -1.63836 2.81230 1.17395
μ [Debye] 3.54003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -929.19433331 Eh
Final Single Point Energy -929.20786666
Nuclear Repulsion 1245.02208613 Eh
Dispersion correction -0.013533351 Eh

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