GENERAL INFO

Title: iodocarb_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398194
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 1.986504
O2 C9 1.348304
O2 C10 1.420069
O3 C9 1.213610
N4 C9 1.337987
N4 C7 1.446350
N4 H22 1.008588
C5 C7 1.522386
C5 H14 1.094526
C5 H13 1.095096
C5 C6 1.522834
C6 C8 1.520514
C6 H16 1.094609
C6 H15 1.094253
C7 H17 1.092035
C7 H18 1.090090
C8 H20 1.091662
C8 H19 1.090961
C8 H21 1.091879
C10 C11 1.457202
C10 H23 1.090494
C10 H24 1.092079
C11 C12 1.203948

Solvation input

CPCM Dielectric -0.02463415Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
I 1.9800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -815.08457922 Eh
Nuclear Repulsion 781.79413534 Eh
Electronic Energy -1596.87871455 Eh
One Electron Energy -2773.41998985 Eh
Two Electron Energy 1176.54127530 Eh
Potential Energy -1443.69274014 Eh
Kinetic Energy 628.60816092 Eh
Virial Ratio 2.29664969
Dispersion correction -0.007642172 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -277.11428 276.71315 -0.40113
y -120.44981 120.18573 -0.26407
z -26.54078 25.23429 -1.30649
μ [Debye] 3.53808

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08457922 Eh
Final Single Point Energy -815.09222139
CPCM Dielectric -0.02463415 Eh
Nuclear Repulsion 781.79413534 Eh
Dispersion correction -0.007642172 Eh

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