GENERAL INFO

Title: iodocarb_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398198
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H12INO2
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 C12 1.981963
O2 C9 1.347817
O2 C10 1.418646
O3 C9 1.206159
N4 H22 1.005369
N4 C9 1.349385
N4 C7 1.445724
C5 H13 1.092262
C5 C7 1.525166
C5 C6 1.525891
C5 H14 1.095113
C6 H15 1.094071
C6 H16 1.092456
C6 C8 1.523840
C7 H17 1.091034
C7 H18 1.091072
C8 H20 1.089989
C8 H19 1.091709
C8 H21 1.090673
C10 H24 1.093701
C10 C11 1.453609
C10 H23 1.094197
C11 C12 1.201237

Total SCF energy

Value Units
Total Energy -815.06867699 Eh
Nuclear Repulsion 767.80627556 Eh
Electronic Energy -1582.87495255 Eh
One Electron Energy -2744.77350041 Eh
Two Electron Energy 1161.89854786 Eh
Potential Energy -1443.70189087 Eh
Kinetic Energy 628.63321387 Eh
Virial Ratio 2.29657272
Dispersion correction -0.007713493 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -290.46213 290.61023 0.14811
y -166.13837 165.49722 -0.64116
z 41.66639 -42.26894 -0.60255
μ [Debye] 2.26788

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06867699 Eh
Final Single Point Energy -815.07639049
Nuclear Repulsion 767.80627556 Eh
Dispersion correction -0.007713493 Eh

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