GENERAL INFO

Title: ioxynil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375967
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H3I2NO
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 2.103055
I2 C8 2.089353
O3 C5 1.326556
O3 H14 0.964949
N4 C11 1.151549
C5 C8 1.401020
C5 C7 1.399947
C6 C10 1.393581
C6 C9 1.390123
C6 C11 1.426043
C7 C9 1.381975
C8 C10 1.378715
C9 H12 1.080737
C10 H13 1.080809

Total SCF energy

Value Units
Total Energy -994.10192408 Eh
Nuclear Repulsion 839.59191452 Eh
Electronic Energy -1833.69383860 Eh
One Electron Energy -3245.17829516 Eh
Two Electron Energy 1411.48445656 Eh
Potential Energy -1618.13259616 Eh
Kinetic Energy 624.03067208 Eh
Virial Ratio 2.59303375
Dispersion correction -0.005765882 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.43776 -0.16430 -0.60206
y 98.40725 -99.99494 -1.58769
z 0.03010 -0.02832 0.00177
μ [Debye] 4.31601

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -994.10192408 Eh
Final Single Point Energy -994.10768996
Nuclear Repulsion 839.59191452 Eh
Dispersion correction -0.005765882 Eh

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