GENERAL INFO

Title: iodocarb_CONF46_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398199
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 1.981781
O2 C10 1.415336
O2 C9 1.352790
O3 C9 1.204167
N4 C7 1.446705
N4 C9 1.347973
N4 H22 1.004461
C5 C7 1.526324
C5 H13 1.093925
C5 C6 1.526666
C5 H14 1.092909
C6 H16 1.093028
C6 H15 1.095022
C6 C8 1.525081
C7 H17 1.090423
C7 H18 1.092318
C8 H19 1.090858
C8 H20 1.090272
C8 H21 1.089710
C10 C11 1.457418
C10 H24 1.092495
C10 H23 1.090741
C11 C12 1.201418

Total SCF energy

Value Units
Total Energy -815.06589089 Eh
Nuclear Repulsion 826.21177141 Eh
Electronic Energy -1641.27766229 Eh
One Electron Energy -2861.81067399 Eh
Two Electron Energy 1220.53301169 Eh
Potential Energy -1443.70862955 Eh
Kinetic Energy 628.64273866 Eh
Virial Ratio 2.29654864
Dispersion correction -0.009272011 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -237.10973 236.80073 -0.30901
y -33.02557 32.62805 -0.39752
z -28.79233 27.99317 -0.79916
μ [Debye] 2.40084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06589089 Eh
Final Single Point Energy -815.0751629
Nuclear Repulsion 826.21177141 Eh
Dispersion correction -0.009272011 Eh

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