GENERAL INFO

Title: iodocarb_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398176
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 1.986976
O2 C9 1.347587
O2 C10 1.419990
O3 C9 1.214415
N4 C9 1.337959
N4 H22 1.007501
N4 C7 1.448836
C5 C7 1.524599
C5 C6 1.525451
C5 H13 1.094616
C5 H14 1.093266
C6 C8 1.522184
C6 H15 1.093022
C6 H16 1.093988
C7 H18 1.089912
C7 H17 1.090692
C8 H20 1.092251
C8 H19 1.090998
C8 H21 1.091361
C10 C11 1.457199
C10 H24 1.093211
C10 H23 1.090524
C11 C12 1.203328

Solvation input

CPCM Dielectric -0.02494891Eh

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 -815.08311360 Eh
Nuclear Repulsion 811.48294355 Eh
Electronic Energy -1626.56605715 Eh
One Electron Energy -2832.82527267 Eh
Two Electron Energy 1206.25921551 Eh
Potential Energy -1443.68892572 Eh
Kinetic Energy 628.60581212 Eh
Virial Ratio 2.29665221
Dispersion correction -0.008673177 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -249.69200 249.16058 -0.53142
y -59.63224 59.18006 -0.45218
z -30.06344 28.89497 -1.16847
μ [Debye] 3.45927

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.0831136 Eh
Final Single Point Energy -815.09178678
CPCM Dielectric -0.02494891 Eh
Nuclear Repulsion 811.48294355 Eh
Dispersion correction -0.008673177 Eh

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