GENERAL INFO

Title: iodocarb_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398186
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 1.987123
O2 C10 1.419576
O2 C9 1.348321
O3 C9 1.214156
N4 H22 1.008470
N4 C7 1.446973
N4 C9 1.337970
C5 H13 1.093885
C5 C7 1.523769
C5 C6 1.525926
C5 H14 1.094520
C6 H16 1.092788
C6 H15 1.094744
C6 C8 1.522674
C7 H17 1.091854
C7 H18 1.089351
C8 H21 1.091133
C8 H19 1.091072
C8 H20 1.092054
C10 C11 1.456932
C10 H23 1.092607
C10 H24 1.090452
C11 C12 1.203716

Solvation input

CPCM Dielectric -0.02484377Eh

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 -815.08338740 Eh
Nuclear Repulsion 797.16340458 Eh
Electronic Energy -1612.24679198 Eh
One Electron Energy -2804.26054372 Eh
Two Electron Energy 1192.01375173 Eh
Potential Energy -1443.68652642 Eh
Kinetic Energy 628.60313902 Eh
Virial Ratio 2.29665816
Dispersion correction -0.008057221 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -256.30117 255.62143 -0.67975
y -71.27371 71.27151 -0.00219
z -14.71729 15.95529 1.23800
μ [Debye] 3.58988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.0833874 Eh
Final Single Point Energy -815.09144462
CPCM Dielectric -0.02484377 Eh
Nuclear Repulsion 797.16340458 Eh
Dispersion correction -0.008057221 Eh

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