GENERAL INFO

Title: iodocarb_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398167
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 1.988172
O2 C10 1.421244
O2 C9 1.348630
O3 C9 1.217394
N4 H22 1.008896
N4 C7 1.448126
N4 C9 1.336123
C5 C7 1.521162
C5 C6 1.522536
C5 H14 1.094352
C5 H13 1.094223
C6 H16 1.094052
C6 H15 1.094009
C6 C8 1.520460
C7 H18 1.090110
C7 H17 1.090487
C8 H20 1.091532
C8 H19 1.090596
C8 H21 1.091330
C10 C11 1.456843
C10 H24 1.092584
C10 H23 1.089854
C11 C12 1.204093

Solvation input

CPCM Dielectric -0.03067269Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
I 1.9800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -815.08315274 Eh
Nuclear Repulsion 793.17137583 Eh
Electronic Energy -1608.25452858 Eh
One Electron Energy -2796.37067981 Eh
Two Electron Energy 1188.11615124 Eh
Potential Energy -1443.68713528 Eh
Kinetic Energy 628.60398253 Eh
Virial Ratio 2.29665604
Dispersion correction -0.007798544 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -253.99228 253.29351 -0.69877
y -69.30291 69.17341 -0.12950
z -1.76504 0.46725 -1.29779
μ [Debye] 3.76091

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08315274 Eh
Final Single Point Energy -815.09095129
CPCM Dielectric -0.03067269 Eh
Nuclear Repulsion 793.17137583 Eh
Dispersion correction -0.007798544 Eh

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