GENERAL INFO

Title: iodocarb_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398204
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 1.981486
O2 C9 1.352401
O2 C10 1.415593
O3 C9 1.204590
N4 C9 1.348086
N4 H22 1.005967
N4 C7 1.443826
C5 H13 1.094435
C5 C7 1.525437
C5 H14 1.095049
C5 C6 1.525082
C6 H15 1.092947
C6 H16 1.093340
C6 C8 1.522974
C7 H17 1.093699
C7 H18 1.088393
C8 H20 1.089768
C8 H19 1.091821
C8 H21 1.090202
C10 H23 1.090945
C10 H24 1.092427
C10 C11 1.456601
C11 C12 1.201448

Total SCF energy

Value Units
Total Energy -815.06867399 Eh
Nuclear Repulsion 803.61143398 Eh
Electronic Energy -1618.68010796 Eh
One Electron Energy -2816.64091133 Eh
Two Electron Energy 1197.96080336 Eh
Potential Energy -1443.70902441 Eh
Kinetic Energy 628.64035043 Eh
Virial Ratio 2.29655800
Dispersion correction -0.008735228 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -276.92924 276.23294 -0.69629
y -99.98365 100.11027 0.12662
z 35.66196 -36.36857 -0.70661
μ [Debye] 2.54199

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06867399 Eh
Final Single Point Energy -815.07740922
Nuclear Repulsion 803.61143398 Eh
Dispersion correction -0.008735228 Eh

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