GENERAL INFO

Title: iodocarb_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398148
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 1.986849
O2 C10 1.421497
O2 C9 1.348718
O3 C9 1.217805
N4 H22 1.008297
N4 C7 1.450825
N4 C9 1.337071
C5 C7 1.527269
C5 C6 1.525303
C5 H14 1.093064
C5 H13 1.094078
C6 H16 1.094228
C6 H15 1.093059
C6 C8 1.522130
C7 H17 1.090536
C7 H18 1.089603
C8 H20 1.090906
C8 H19 1.090817
C8 H21 1.091553
C10 H24 1.090017
C10 C11 1.456974
C10 H23 1.092282
C11 C12 1.204344

Solvation input

CPCM Dielectric -0.03079980Eh

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 -815.07994878 Eh
Nuclear Repulsion 817.85353375 Eh
Electronic Energy -1632.93348253 Eh
One Electron Energy -2845.66079574 Eh
Two Electron Energy 1212.72731320 Eh
Potential Energy -1443.67651251 Eh
Kinetic Energy 628.59656373 Eh
Virial Ratio 2.29666625
Dispersion correction -0.008902815 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -240.45054 240.03209 -0.41845
y -50.21378 49.52902 -0.68476
z 49.25646 -48.03429 1.22217
μ [Debye] 3.71632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.07994878 Eh
Final Single Point Energy -815.0888516
CPCM Dielectric -0.0307998 Eh
Nuclear Repulsion 817.85353375 Eh
Dispersion correction -0.008902815 Eh

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