GENERAL INFO

Title: iodocarb_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398171
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 1.986570
O2 C9 1.344539
O2 C10 1.423689
O3 C9 1.215850
N4 H22 1.008302
N4 C9 1.338779
N4 C7 1.448653
C5 H13 1.093101
C5 C7 1.524001
C5 C6 1.525675
C5 H14 1.094686
C6 H15 1.094477
C6 H16 1.092880
C6 C8 1.522630
C7 H17 1.091899
C7 H18 1.089717
C8 H20 1.091111
C8 H19 1.092406
C8 H21 1.091192
C10 H24 1.093380
C10 C11 1.453491
C10 H23 1.093803
C11 C12 1.203060

Solvation input

CPCM Dielectric -0.02281054Eh

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 -815.08316735 Eh
Nuclear Repulsion 767.41681574 Eh
Electronic Energy -1582.49998309 Eh
One Electron Energy -2744.26277244 Eh
Two Electron Energy 1161.76278935 Eh
Potential Energy -1443.67889863 Eh
Kinetic Energy 628.59573128 Eh
Virial Ratio 2.29667309
Dispersion correction -0.007737730 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -288.38654 288.89038 0.50384
y -171.18963 170.45896 -0.73067
z 44.20645 -45.22635 -1.01990
μ [Debye] 3.43653

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08316735 Eh
Final Single Point Energy -815.09090508
CPCM Dielectric -0.02281054 Eh
Nuclear Repulsion 767.41681574 Eh
Dispersion correction -0.007737730 Eh

Report data Creative Commons License
This HTML file Creative Commons License