GENERAL INFO

Title: iodocarb_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398166
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 1.987595
O2 C9 1.348564
O2 C10 1.421685
O3 C9 1.217207
N4 H22 1.008943
N4 C9 1.337750
N4 C7 1.449214
C5 C7 1.521271
C5 H13 1.094225
C5 H14 1.094405
C5 C6 1.522467
C6 H15 1.094258
C6 C8 1.520527
C6 H16 1.093976
C7 H18 1.090229
C7 H17 1.090288
C8 H20 1.091581
C8 H21 1.090586
C8 H19 1.091652
C10 C11 1.456717
C10 H24 1.090008
C10 H23 1.092000
C11 C12 1.204307

Solvation input

CPCM Dielectric -0.03063915Eh

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 -815.08330570 Eh
Nuclear Repulsion 784.62578241 Eh
Electronic Energy -1599.70908811 Eh
One Electron Energy -2779.23476240 Eh
Two Electron Energy 1179.52567429 Eh
Potential Energy -1443.68578354 Eh
Kinetic Energy 628.60247784 Eh
Virial Ratio 2.29665939
Dispersion correction -0.007758364 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -268.44499 267.97224 -0.47276
y -128.89214 128.75730 -0.13484
z 55.11517 -53.72953 1.38564
μ [Debye] 3.73711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.0833057 Eh
Final Single Point Energy -815.09106406
CPCM Dielectric -0.03063915 Eh
Nuclear Repulsion 784.62578241 Eh
Dispersion correction -0.007758364 Eh

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