GENERAL INFO

Title: iodocarb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398196
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 1.986978
O2 C9 1.348890
O2 C10 1.421127
O3 C9 1.214126
N4 C9 1.339483
N4 H22 1.009455
N4 C7 1.447643
C5 H14 1.094471
C5 C6 1.525689
C5 H13 1.094458
C5 C7 1.525826
C6 H15 1.094323
C6 H16 1.093206
C6 C8 1.522358
C7 H18 1.091759
C7 H17 1.088664
C8 H21 1.092092
C8 H19 1.091264
C8 H20 1.090195
C10 C11 1.457013
C10 H23 1.090313
C10 H24 1.092459
C11 C12 1.203777

Solvation input

CPCM Dielectric -0.02410141Eh

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 -815.08307301 Eh
Nuclear Repulsion 840.55290970 Eh
Electronic Energy -1655.63598271 Eh
One Electron Energy -2891.13709585 Eh
Two Electron Energy 1235.50111314 Eh
Potential Energy -1443.68434491 Eh
Kinetic Energy 628.60127190 Eh
Virial Ratio 2.29666151
Dispersion correction -0.009869813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -223.63332 223.10199 -0.53133
y -20.76644 20.49175 -0.27469
z 0.94455 -2.25014 -1.30560
μ [Debye] 3.65025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08307301 Eh
Final Single Point Energy -815.09294282
CPCM Dielectric -0.02410141 Eh
Nuclear Repulsion 840.5529097 Eh
Dispersion correction -0.009869813 Eh

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