GENERAL INFO

Title: iodocarb_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398158
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 1.987847
O2 C10 1.421577
O2 C9 1.349793
O3 C9 1.217568
N4 H22 1.008581
N4 C7 1.448418
N4 C9 1.336371
C5 H13 1.094407
C5 H14 1.093358
C5 C6 1.525719
C5 C7 1.522923
C6 C8 1.522741
C6 H15 1.092381
C6 H16 1.094287
C7 H18 1.090884
C7 H17 1.089001
C8 H20 1.090725
C8 H19 1.090794
C8 H21 1.091745
C10 C11 1.456908
C10 H24 1.092140
C10 H23 1.089950
C11 C12 1.204120

Solvation input

CPCM Dielectric -0.03069688Eh

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 -815.08200531 Eh
Nuclear Repulsion 798.21813523 Eh
Electronic Energy -1613.30014054 Eh
One Electron Energy -2806.49208052 Eh
Two Electron Energy 1193.19193999 Eh
Potential Energy -1443.67799149 Eh
Kinetic Energy 628.59598618 Eh
Virial Ratio 2.29667071
Dispersion correction -0.008094119 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -255.40213 254.65438 -0.74775
y -68.92045 68.90204 -0.01841
z 17.64189 -18.94201 -1.30013
μ [Debye] 3.81252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08200531 Eh
Final Single Point Energy -815.09009943
CPCM Dielectric -0.03069688 Eh
Nuclear Repulsion 798.21813523 Eh
Dispersion correction -0.008094119 Eh

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