GENERAL INFO

Title: iodocarb_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398153
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 1.988017
O2 C9 1.349437
O2 C10 1.421402
O3 C9 1.217350
N4 H22 1.008988
N4 C9 1.336904
N4 C7 1.449164
C5 C7 1.522957
C5 H13 1.093535
C5 H14 1.094553
C5 C6 1.525300
C6 H16 1.092671
C6 C8 1.522923
C6 H15 1.094056
C7 H18 1.089201
C7 H17 1.090421
C8 H21 1.090722
C8 H19 1.091896
C8 H20 1.090544
C10 C11 1.457386
C10 H24 1.089920
C10 H23 1.091929
C11 C12 1.204437

Solvation input

CPCM Dielectric -0.03033139Eh

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 -815.08204975 Eh
Nuclear Repulsion 787.44827388 Eh
Electronic Energy -1602.53032363 Eh
One Electron Energy -2784.80384093 Eh
Two Electron Energy 1182.27351731 Eh
Potential Energy -1443.67719509 Eh
Kinetic Energy 628.59514534 Eh
Virial Ratio 2.29667252
Dispersion correction -0.007998083 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -271.76897 271.27546 -0.49351
y -118.93685 118.76821 -0.16864
z 25.90957 -24.52351 1.38606
μ [Debye] 3.76423

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08204975 Eh
Final Single Point Energy -815.09004783
CPCM Dielectric -0.03033139 Eh
Nuclear Repulsion 787.44827388 Eh
Dispersion correction -0.007998083 Eh

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