GENERAL INFO

Title: iodocarb_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398174
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 1.987107
O2 C9 1.348911
O2 C10 1.419687
O3 C9 1.214054
N4 C9 1.339018
N4 H22 1.009369
N4 C7 1.447037
C5 H13 1.094203
C5 C7 1.523085
C5 H14 1.095507
C5 C6 1.522907
C6 H16 1.094205
C6 H15 1.093672
C6 C8 1.521392
C7 H17 1.092105
C7 H18 1.089116
C8 H19 1.091848
C8 H20 1.090964
C8 H21 1.092105
C10 C11 1.457297
C10 H24 1.092173
C10 H23 1.090670
C11 C12 1.203877

Solvation input

CPCM Dielectric -0.02464411Eh

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 -815.08417791 Eh
Nuclear Repulsion 796.45341968 Eh
Electronic Energy -1611.53759759 Eh
One Electron Energy -2802.74002035 Eh
Two Electron Energy 1191.20242276 Eh
Potential Energy -1443.68883312 Eh
Kinetic Energy 628.60465521 Eh
Virial Ratio 2.29665629
Dispersion correction -0.008272884 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -280.87751 280.23262 -0.64489
y -106.83828 106.74934 -0.08894
z 2.84949 -4.07621 -1.22673
μ [Debye] 3.52995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08417791 Eh
Final Single Point Energy -815.09245079
CPCM Dielectric -0.02464411 Eh
Nuclear Repulsion 796.45341968 Eh
Dispersion correction -0.008272884 Eh

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