GENERAL INFO

Title: iodocarb_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398169
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 1.987341
O2 C10 1.420010
O2 C9 1.347925
O3 C9 1.214311
N4 H22 1.008191
N4 C7 1.446633
N4 C9 1.338145
C5 C7 1.522822
C5 H13 1.094649
C5 C6 1.522945
C5 H14 1.094347
C6 H16 1.094562
C6 H15 1.094332
C6 C8 1.520748
C7 H17 1.091209
C7 H18 1.090599
C8 H20 1.091965
C8 H21 1.091095
C8 H19 1.091790
C10 H24 1.090446
C10 C11 1.456886
C10 H23 1.092020
C11 C12 1.203745

Solvation input

CPCM Dielectric -0.02494072Eh

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 -815.08463837 Eh
Nuclear Repulsion 794.97360090 Eh
Electronic Energy -1610.05823928 Eh
One Electron Energy -2799.88872660 Eh
Two Electron Energy 1189.83048733 Eh
Potential Energy -1443.69107610 Eh
Kinetic Energy 628.60643773 Eh
Virial Ratio 2.29665334
Dispersion correction -0.007827602 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -250.94845 250.26699 -0.68145
y -65.26283 65.18740 -0.07543
z 0.96511 0.22969 1.19480
μ [Debye] 3.50142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08463837 Eh
Final Single Point Energy -815.09246597
CPCM Dielectric -0.02494072 Eh
Nuclear Repulsion 794.9736009 Eh
Dispersion correction -0.007827602 Eh

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