GENERAL INFO

Title: iodocarb_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398184
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 1.986912
O2 C9 1.348682
O2 C10 1.419637
O3 C9 1.214191
N4 C9 1.338567
N4 C7 1.446449
N4 H22 1.009263
C5 C7 1.523580
C5 H14 1.094691
C5 H13 1.094300
C5 C6 1.525240
C6 C8 1.522444
C6 H15 1.094617
C6 H16 1.092900
C7 H17 1.093129
C7 H18 1.088459
C8 H19 1.092148
C8 H21 1.091190
C8 H20 1.091036
C10 C11 1.457205
C10 H24 1.092322
C10 H23 1.090756
C11 C12 1.203837

Solvation input

CPCM Dielectric -0.02470746Eh

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 -815.08318879 Eh
Nuclear Repulsion 786.10841482 Eh
Electronic Energy -1601.19160361 Eh
One Electron Energy -2782.03458948 Eh
Two Electron Energy 1180.84298587 Eh
Potential Energy -1443.68415237 Eh
Kinetic Energy 628.60096358 Eh
Virial Ratio 2.29666233
Dispersion correction -0.007851623 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -275.83949 275.15936 -0.68013
y -114.47123 114.39022 -0.08101
z 0.61291 -1.87779 -1.26488
μ [Debye] 3.65618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08318879 Eh
Final Single Point Energy -815.09104041
CPCM Dielectric -0.02470746 Eh
Nuclear Repulsion 786.10841482 Eh
Dispersion correction -0.007851623 Eh

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