GENERAL INFO

Title: benodanil_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423402
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 2.100947
O2 C6 1.207277
N3 H17 1.009466
N3 C5 1.406656
N3 C6 1.366184
C4 C8 1.392257
C4 C7 1.390310
C4 C6 1.499146
C5 C9 1.391520
C5 C10 1.391449
C7 C11 1.387810
C8 H18 1.082503
C8 C12 1.383250
C9 H19 1.081755
C9 C13 1.385149
C10 H20 1.083188
C10 C14 1.385581
C11 H21 1.081099
C11 C15 1.386118
C12 H22 1.081374
C12 C15 1.385788
C13 C16 1.387027
C13 H23 1.081821
C14 C16 1.386591
C14 H24 1.081937
C15 H25 1.081863
C16 H26 1.081555

Total SCF energy

Value Units
Total Energy -929.19455941 Eh
Nuclear Repulsion 1219.52602065 Eh
Electronic Energy -2148.72058006 Eh
One Electron Energy -3796.94949932 Eh
Two Electron Energy 1648.22891926 Eh
Potential Energy -1671.48953595 Eh
Kinetic Energy 742.29497654 Eh
Virial Ratio 2.25178613
Dispersion correction -0.012734890 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 123.62482 -122.63926 0.98556
y 149.40668 -148.42760 0.97908
z 12.92119 -11.86483 1.05636
μ [Debye] 4.43601

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -929.19455941 Eh
Final Single Point Energy -929.2072943
Nuclear Repulsion 1219.52602065 Eh
Dispersion correction -0.012734890 Eh

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