GENERAL INFO

Title: iodocarb_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398162
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 1.987728
O2 C10 1.421660
O2 C9 1.349449
O3 C9 1.217481
N4 H22 1.008515
N4 C7 1.449191
N4 C9 1.336797
C5 C7 1.521703
C5 C6 1.523454
C5 H13 1.094114
C5 H14 1.094475
C6 C8 1.520866
C6 H15 1.093491
C6 H16 1.094399
C7 H18 1.090867
C7 H17 1.088858
C8 H21 1.091475
C8 H19 1.091628
C8 H20 1.090559
C10 C11 1.456742
C10 H23 1.089987
C10 H24 1.092170
C11 C12 1.204152

Solvation input

CPCM Dielectric -0.03055005Eh

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 -815.08247476 Eh
Nuclear Repulsion 801.92342036 Eh
Electronic Energy -1617.00589512 Eh
One Electron Energy -2813.78135716 Eh
Two Electron Energy 1196.77546204 Eh
Potential Energy -1443.68231619 Eh
Kinetic Energy 628.59984143 Eh
Virial Ratio 2.29666351
Dispersion correction -0.008102681 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -248.59885 248.02827 -0.57058
y -63.10497 62.63556 -0.46942
z -37.50618 36.23386 -1.27232
μ [Debye] 3.73974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08247476 Eh
Final Single Point Energy -815.09057744
CPCM Dielectric -0.03055005 Eh
Nuclear Repulsion 801.92342036 Eh
Dispersion correction -0.008102681 Eh

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