GENERAL INFO

Title: iodocarb_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398173
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 1.986848
O2 C10 1.420172
O2 C9 1.347994
O3 C9 1.214978
N4 C9 1.337545
N4 H22 1.008081
N4 C7 1.449225
C5 H14 1.093951
C5 H13 1.093664
C5 C6 1.525914
C5 C7 1.526151
C6 H16 1.093464
C6 H15 1.094696
C6 C8 1.523094
C7 H18 1.091076
C7 H17 1.090909
C8 H19 1.092005
C8 H20 1.091329
C8 H21 1.090567
C10 C11 1.457045
C10 H24 1.092506
C10 H23 1.090412
C11 C12 1.203829

Solvation input

CPCM Dielectric -0.02488442Eh

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 -815.08135057 Eh
Nuclear Repulsion 821.94818839 Eh
Electronic Energy -1637.02953896 Eh
One Electron Energy -2853.77424614 Eh
Two Electron Energy 1216.74470717 Eh
Potential Energy -1443.68258633 Eh
Kinetic Energy 628.60123575 Eh
Virial Ratio 2.29665884
Dispersion correction -0.009070339 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -239.58095 239.16325 -0.41770
y -40.27870 39.76285 -0.51585
z -33.07262 31.85383 -1.21879
μ [Debye] 3.52753

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08135057 Eh
Final Single Point Energy -815.09042091
CPCM Dielectric -0.02488442 Eh
Nuclear Repulsion 821.94818839 Eh
Dispersion correction -0.009070339 Eh

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