GENERAL INFO

Title: iodocarb_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398149
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 1.988721
O2 C9 1.349665
O2 C10 1.421526
O3 C9 1.217367
N4 C9 1.337816
N4 H22 1.009953
N4 C7 1.449367
C5 H13 1.093959
C5 C7 1.521528
C5 H14 1.095111
C5 C6 1.522589
C6 H16 1.093932
C6 H15 1.093506
C6 C8 1.521319
C7 H17 1.090760
C7 H18 1.088694
C8 H19 1.091524
C8 H20 1.090601
C8 H21 1.091767
C10 C11 1.456944
C10 H23 1.090048
C10 H24 1.091813
C11 C12 1.203717

Solvation input

CPCM Dielectric -0.03052946Eh

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 -815.08271754 Eh
Nuclear Repulsion 798.97217802 Eh
Electronic Energy -1614.05489557 Eh
One Electron Energy -2807.89332366 Eh
Two Electron Energy 1193.83842810 Eh
Potential Energy -1443.68369765 Eh
Kinetic Energy 628.60098011 Eh
Virial Ratio 2.29666154
Dispersion correction -0.008374806 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -278.42840 277.76487 -0.66353
y -106.90166 106.81611 -0.08554
z -3.97452 2.64421 -1.33031
μ [Debye] 3.78491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08271754 Eh
Final Single Point Energy -815.09109235
CPCM Dielectric -0.03052946 Eh
Nuclear Repulsion 798.97217802 Eh
Dispersion correction -0.008374806 Eh

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