GENERAL INFO

Title: iodocarb_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398191
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 1.986666
O2 C10 1.420365
O2 C9 1.347633
O3 C9 1.214396
N4 C9 1.337991
N4 H22 1.008058
N4 C7 1.448824
C5 H14 1.094055
C5 H13 1.094556
C5 C6 1.522641
C5 C7 1.523121
C6 H15 1.093780
C6 H16 1.094832
C6 C8 1.521009
C7 H18 1.090895
C7 H17 1.090814
C8 H21 1.091851
C8 H20 1.091084
C8 H19 1.091936
C10 C11 1.456708
C10 H24 1.092696
C10 H23 1.090463
C11 C12 1.203774

Solvation input

CPCM Dielectric -0.02472031Eh

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 -815.08407536 Eh
Nuclear Repulsion 810.66837857 Eh
Electronic Energy -1625.75245392 Eh
One Electron Energy -2831.26964258 Eh
Two Electron Energy 1205.51718866 Eh
Potential Energy -1443.69162975 Eh
Kinetic Energy 628.60755439 Eh
Virial Ratio 2.29665014
Dispersion correction -0.008340510 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -239.94295 239.38071 -0.56224
y -50.09695 49.75272 -0.34422
z -28.71336 27.49687 -1.21648
μ [Debye] 3.51692

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08407536 Eh
Final Single Point Energy -815.09241587
CPCM Dielectric -0.02472031 Eh
Nuclear Repulsion 810.66837857 Eh
Dispersion correction -0.008340510 Eh

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