GENERAL INFO

Title: iodocarb_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398150
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 1.987410
O2 C10 1.423212
O2 C9 1.349676
O3 C9 1.216602
N4 C7 1.450743
N4 C9 1.338292
N4 H22 1.009160
C5 C7 1.524655
C5 H14 1.093458
C5 H13 1.093009
C5 C6 1.530517
C6 H16 1.092515
C6 H15 1.094685
C6 C8 1.525158
C7 H17 1.090604
C7 H18 1.089459
C8 H21 1.092243
C8 H19 1.091213
C8 H20 1.089405
C10 C11 1.457051
C10 H24 1.091989
C10 H23 1.089704
C11 C12 1.204069

Solvation input

CPCM Dielectric -0.02997799Eh

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 -815.07939555 Eh
Nuclear Repulsion 854.19333018 Eh
Electronic Energy -1669.27272573 Eh
One Electron Energy -2918.37437152 Eh
Two Electron Energy 1249.10164579 Eh
Potential Energy -1443.68049101 Eh
Kinetic Energy 628.60109546 Eh
Virial Ratio 2.29665602
Dispersion correction -0.010972232 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -213.61280 213.43844 -0.17436
y 2.51130 -3.18991 -0.67861
z -26.66630 25.29300 -1.37330
μ [Debye] 3.91872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.07939555 Eh
Final Single Point Energy -815.09036778
CPCM Dielectric -0.02997799 Eh
Nuclear Repulsion 854.19333018 Eh
Dispersion correction -0.010972232 Eh

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