GENERAL INFO

Title: iodocarb_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398193
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 1.986796
O2 C10 1.420305
O2 C9 1.347298
O3 C9 1.213474
N4 C9 1.337451
N4 H22 1.007863
N4 C7 1.448570
C5 C6 1.522640
C5 H14 1.094504
C5 C7 1.523193
C5 H13 1.094218
C6 C8 1.520464
C6 H16 1.093671
C6 H15 1.094780
C7 H17 1.090835
C7 H18 1.090598
C8 H19 1.091750
C8 H20 1.091010
C8 H21 1.091738
C10 H24 1.090410
C10 C11 1.456433
C10 H23 1.093042
C11 C12 1.203521

Solvation input

CPCM Dielectric -0.02486720Eh

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 -815.08395579 Eh
Nuclear Repulsion 809.54867503 Eh
Electronic Energy -1624.63263082 Eh
One Electron Energy -2829.04138502 Eh
Two Electron Energy 1204.40875420 Eh
Potential Energy -1443.70254236 Eh
Kinetic Energy 628.61858657 Eh
Virial Ratio 2.29662720
Dispersion correction -0.008302135 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -241.44092 240.82928 -0.61164
y -50.60335 50.28689 -0.31646
z 36.07762 -34.89970 1.17793
μ [Debye] 3.46819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08395579 Eh
Final Single Point Energy -815.09225793
CPCM Dielectric -0.0248672 Eh
Nuclear Repulsion 809.54867503 Eh
Dispersion correction -0.008302135 Eh

Report data Creative Commons License
This HTML file Creative Commons License