GENERAL INFO

Title: iodocarb_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398165
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 1.987862
O2 C9 1.350033
O2 C10 1.421597
O3 C9 1.217039
N4 C9 1.337458
N4 C7 1.448167
N4 H22 1.009488
C5 C7 1.520901
C5 H14 1.094177
C5 H13 1.094815
C5 C6 1.522220
C6 C8 1.520836
C6 H16 1.094086
C6 H15 1.093794
C7 H17 1.091451
C7 H18 1.088889
C8 H20 1.091431
C8 H19 1.090472
C8 H21 1.091595
C10 C11 1.457189
C10 H23 1.089992
C10 H24 1.091849
C11 C12 1.204330

Solvation input

CPCM Dielectric -0.03016619Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
I 1.9800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -815.08275074 Eh
Nuclear Repulsion 781.64609638 Eh
Electronic Energy -1596.72884712 Eh
One Electron Energy -2773.16275821 Eh
Two Electron Energy 1176.43391109 Eh
Potential Energy -1443.68496712 Eh
Kinetic Energy 628.60221638 Eh
Virial Ratio 2.29665905
Dispersion correction -0.007616397 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -278.07865 277.50398 -0.57466
y -123.63937 123.38239 -0.25698
z -9.55696 8.19109 -1.36588
μ [Debye] 3.82276

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08275074 Eh
Final Single Point Energy -815.09036714
CPCM Dielectric -0.03016619 Eh
Nuclear Repulsion 781.64609638 Eh
Dispersion correction -0.007616397 Eh

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