GENERAL INFO

Title: iodocarb_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398216
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 1.981597
O2 C10 1.415323
O2 C9 1.353095
O3 C9 1.203868
N4 C9 1.348402
N4 H22 1.004819
N4 C7 1.444827
C5 H13 1.093667
C5 C7 1.523918
C5 C6 1.523457
C5 H14 1.094675
C6 C8 1.521718
C6 H15 1.095200
C6 H16 1.093741
C7 H18 1.089327
C7 H17 1.092888
C8 H20 1.090049
C8 H21 1.091074
C8 H19 1.090995
C10 C11 1.457188
C10 H23 1.090872
C10 H24 1.092377
C11 C12 1.201665

Total SCF energy

Value Units
Total Energy -815.06936701 Eh
Nuclear Repulsion 787.91353823 Eh
Electronic Energy -1602.98290524 Eh
One Electron Energy -2785.16725328 Eh
Two Electron Energy 1182.18434804 Eh
Potential Energy -1443.71060488 Eh
Kinetic Energy 628.64123786 Eh
Virial Ratio 2.29655727
Dispersion correction -0.007937715 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -259.62571 259.55533 -0.07037
y -150.29700 149.59763 -0.69938
z -68.03412 67.30453 -0.72959
μ [Debye] 2.57511

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06936701 Eh
Final Single Point Energy -815.07730473
Nuclear Repulsion 787.91353823 Eh
Dispersion correction -0.007937715 Eh

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