GENERAL INFO

Title: iodocarb_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398181
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 1.987157
O2 C9 1.348445
O2 C10 1.420002
O3 C9 1.214221
N4 H22 1.008426
N4 C9 1.338002
N4 C7 1.447580
C5 C7 1.524152
C5 H14 1.093777
C5 H13 1.094858
C5 C6 1.525801
C6 H15 1.092900
C6 H16 1.094207
C6 C8 1.522744
C7 H17 1.090156
C7 H18 1.091000
C8 H20 1.091164
C8 H19 1.091081
C8 H21 1.092409
C10 C11 1.457107
C10 H23 1.090724
C10 H24 1.092492
C11 C12 1.203530

Solvation input

CPCM Dielectric -0.02476516Eh

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 -815.08329137 Eh
Nuclear Repulsion 789.58846459 Eh
Electronic Energy -1604.67175596 Eh
One Electron Energy -2789.04370320 Eh
Two Electron Energy 1184.37194724 Eh
Potential Energy -1443.68654351 Eh
Kinetic Energy 628.60325214 Eh
Virial Ratio 2.29665777
Dispersion correction -0.008014059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -265.39859 265.07744 -0.32115
y -114.54307 114.13167 -0.41140
z -43.78850 42.50912 -1.27938
μ [Debye] 3.51211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08329137 Eh
Final Single Point Energy -815.09130543
CPCM Dielectric -0.02476516 Eh
Nuclear Repulsion 789.58846459 Eh
Dispersion correction -0.008014059 Eh

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