GENERAL INFO

Title: iodocarb_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398170
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 1.987446
O2 C10 1.419919
O2 C9 1.348023
O3 C9 1.214419
N4 H22 1.008149
N4 C7 1.446476
N4 C9 1.337993
C5 C7 1.522771
C5 H13 1.094690
C5 C6 1.523004
C5 H14 1.094353
C6 H16 1.094563
C6 H15 1.094348
C6 C8 1.520728
C7 H17 1.091301
C7 H18 1.090593
C8 H19 1.091955
C8 H20 1.091100
C8 H21 1.091784
C10 H24 1.090474
C10 C11 1.456924
C10 H23 1.092083
C11 C12 1.203889

Solvation input

CPCM Dielectric -0.02489984Eh

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 -815.08467208 Eh
Nuclear Repulsion 793.88536742 Eh
Electronic Energy -1608.97003950 Eh
One Electron Energy -2797.69752619 Eh
Two Electron Energy 1188.72748669 Eh
Potential Energy -1443.68932671 Eh
Kinetic Energy 628.60465464 Eh
Virial Ratio 2.29665707
Dispersion correction -0.007803171 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -251.97966 251.31311 -0.66655
y -67.30134 67.21586 -0.08549
z 1.03736 0.17041 1.20777
μ [Debye] 3.51313

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08467208 Eh
Final Single Point Energy -815.09247525
CPCM Dielectric -0.02489984 Eh
Nuclear Repulsion 793.88536742 Eh
Dispersion correction -0.007803171 Eh

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