GENERAL INFO

Title: iodocarb_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398144
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 1.988413
O2 C10 1.420379
O2 C9 1.348605
O3 C9 1.217673
N4 H22 1.009029
N4 C7 1.448599
N4 C9 1.336267
C5 C7 1.520936
C5 H13 1.094303
C5 C6 1.522327
C5 H14 1.094284
C6 H16 1.094191
C6 H15 1.094031
C6 C8 1.520181
C7 H17 1.090150
C7 H18 1.090518
C8 H20 1.091560
C8 H21 1.090598
C8 H19 1.091528
C10 C11 1.457056
C10 H23 1.092725
C10 H24 1.090081
C11 C12 1.204047

Solvation input

CPCM Dielectric -0.03060359Eh

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 -815.08313607 Eh
Nuclear Repulsion 797.10512866 Eh
Electronic Energy -1612.18826473 Eh
One Electron Energy -2804.25287129 Eh
Two Electron Energy 1192.06460656 Eh
Potential Energy -1443.68919724 Eh
Kinetic Energy 628.60606117 Eh
Virial Ratio 2.29665173
Dispersion correction -0.007879867 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -249.21072 248.53748 -0.67324
y -59.52641 59.43428 -0.09213
z 0.60773 0.68801 1.29574
μ [Debye] 3.71893

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08313607 Eh
Final Single Point Energy -815.09101594
CPCM Dielectric -0.03060359 Eh
Nuclear Repulsion 797.10512866 Eh
Dispersion correction -0.007879867 Eh

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