GENERAL INFO

Title: iodocarb_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398178
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 1.987215
O2 C10 1.420070
O2 C9 1.348361
O3 C9 1.214078
N4 C9 1.338275
N4 H22 1.008389
N4 C7 1.447547
C5 H13 1.093729
C5 C7 1.524148
C5 C6 1.525890
C5 H14 1.094483
C6 H16 1.092933
C6 C8 1.522268
C6 H15 1.093920
C7 H17 1.090288
C7 H18 1.089602
C8 H20 1.091552
C8 H19 1.090914
C8 H21 1.092295
C10 C11 1.457306
C10 H23 1.090393
C10 H24 1.092307
C11 C12 1.203968

Solvation input

CPCM Dielectric -0.02479386Eh

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 -815.08324553 Eh
Nuclear Repulsion 798.61289532 Eh
Electronic Energy -1613.69614085 Eh
One Electron Energy -2806.94784259 Eh
Two Electron Energy 1193.25170175 Eh
Potential Energy -1443.68838888 Eh
Kinetic Energy 628.60514335 Eh
Virial Ratio 2.29665380
Dispersion correction -0.008483115 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -245.73221 245.80348 0.07127
y -143.13561 142.12143 -1.01418
z -81.07713 80.10289 -0.97423
μ [Debye] 3.57913

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08324553 Eh
Final Single Point Energy -815.09172864
CPCM Dielectric -0.02479386 Eh
Nuclear Repulsion 798.61289532 Eh
Dispersion correction -0.008483115 Eh

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