GENERAL INFO

Title: iodocarb_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398195
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 1.986892
O2 C9 1.347684
O2 C10 1.420018
O3 C9 1.213875
N4 H22 1.008560
N4 C9 1.338688
N4 C7 1.446968
C5 C7 1.522672
C5 H13 1.094052
C5 H14 1.094582
C5 C6 1.522471
C6 H15 1.094229
C6 C8 1.520558
C6 H16 1.093972
C7 H18 1.090838
C7 H17 1.090142
C8 H20 1.091450
C8 H21 1.090986
C8 H19 1.091686
C10 C11 1.456649
C10 H24 1.090383
C10 H23 1.092125
C11 C12 1.203509

Solvation input

CPCM Dielectric -0.02488887Eh

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 -815.08473506 Eh
Nuclear Repulsion 783.53705197 Eh
Electronic Energy -1598.62178703 Eh
One Electron Energy -2776.94984346 Eh
Two Electron Energy 1178.32805643 Eh
Potential Energy -1443.69952770 Eh
Kinetic Energy 628.61479264 Eh
Virial Ratio 2.29663626
Dispersion correction -0.007715092 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -271.53908 271.11524 -0.42385
y -126.31185 126.15488 -0.15697
z 49.17611 -47.85680 1.31931
μ [Debye] 3.54476

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08473506 Eh
Final Single Point Energy -815.09245015
CPCM Dielectric -0.02488887 Eh
Nuclear Repulsion 783.53705197 Eh
Dispersion correction -0.007715092 Eh

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