GENERAL INFO

Title: iodocarb_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398179
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 1.987349
O2 C9 1.347959
O2 C10 1.419906
O3 C9 1.214117
N4 H22 1.008608
N4 C9 1.338327
N4 C7 1.447251
C5 C7 1.523869
C5 H13 1.093690
C5 H14 1.094946
C5 C6 1.525314
C6 H16 1.093032
C6 C8 1.523041
C6 H15 1.094553
C7 H18 1.090140
C7 H17 1.090793
C8 H21 1.090989
C8 H19 1.092418
C8 H20 1.091083
C10 C11 1.457354
C10 H24 1.090500
C10 H23 1.092417
C11 C12 1.204392

Solvation input

CPCM Dielectric -0.02473051Eh

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 -815.08345217 Eh
Nuclear Repulsion 787.33500586 Eh
Electronic Energy -1602.41845802 Eh
One Electron Energy -2784.50356073 Eh
Two Electron Energy 1182.08510270 Eh
Potential Energy -1443.68424842 Eh
Kinetic Energy 628.60079625 Eh
Virial Ratio 2.29666309
Dispersion correction -0.007977060 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -271.83817 271.35383 -0.48434
y -116.73091 116.54429 -0.18662
z 28.14908 -26.86384 1.28524
μ [Debye] 3.52317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08345217 Eh
Final Single Point Energy -815.09142923
CPCM Dielectric -0.02473051 Eh
Nuclear Repulsion 787.33500586 Eh
Dispersion correction -0.007977060 Eh

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