GENERAL INFO

Title: iodocarb_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398177
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 1.987005
O2 C10 1.420443
O2 C9 1.347797
O3 C9 1.214502
N4 C9 1.337592
N4 H22 1.008150
N4 C7 1.447788
C5 C7 1.523892
C5 H13 1.093435
C5 C6 1.525007
C5 H14 1.094495
C6 H16 1.092968
C6 C8 1.521594
C6 H15 1.093925
C7 H17 1.089953
C7 H18 1.090311
C8 H19 1.091586
C8 H21 1.090984
C8 H20 1.092316
C10 C11 1.456641
C10 H23 1.090445
C10 H24 1.092324
C11 C12 1.204045

Solvation input

CPCM Dielectric -0.02501323Eh

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 -815.08323458 Eh
Nuclear Repulsion 801.39264604 Eh
Electronic Energy -1616.47588062 Eh
One Electron Energy -2812.57784066 Eh
Two Electron Energy 1196.10196004 Eh
Potential Energy -1443.69390082 Eh
Kinetic Energy 628.61066623 Eh
Virial Ratio 2.29664239
Dispersion correction -0.008587802 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -233.97807 234.10043 0.12236
y -153.25260 152.22696 -1.02564
z -91.96197 91.02691 -0.93505
μ [Debye] 3.54144

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08323458 Eh
Final Single Point Energy -815.09182239
CPCM Dielectric -0.02501323 Eh
Nuclear Repulsion 801.39264604 Eh
Dispersion correction -0.008587802 Eh

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