GENERAL INFO

Title: iodocarb_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398207
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 1.981804
O2 C9 1.353191
O2 C10 1.415428
O3 C9 1.203822
N4 H22 1.005407
N4 C9 1.348449
N4 C7 1.443934
C5 C7 1.525311
C5 H13 1.094040
C5 H14 1.094459
C5 C6 1.526219
C6 H15 1.092634
C6 H16 1.094945
C6 C8 1.523929
C7 H18 1.093614
C7 H17 1.089132
C8 H20 1.090513
C8 H19 1.091200
C8 H21 1.090092
C10 C11 1.457599
C10 H23 1.092558
C10 H24 1.090930
C11 C12 1.201836

Total SCF energy

Value Units
Total Energy -815.06834464 Eh
Nuclear Repulsion 787.38586300 Eh
Electronic Energy -1602.45420765 Eh
One Electron Energy -2784.18042650 Eh
Two Electron Energy 1181.72621885 Eh
Potential Energy -1443.70206759 Eh
Kinetic Energy 628.63372294 Eh
Virial Ratio 2.29657114
Dispersion correction -0.007924418 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -276.08354 275.45083 -0.63270
y -110.44348 110.46228 0.01880
z -10.70446 11.49543 0.79097
μ [Debye] 2.57500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06834464 Eh
Final Single Point Energy -815.07626906
Nuclear Repulsion 787.385863 Eh
Dispersion correction -0.007924418 Eh

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