GENERAL INFO

Title: iodocarb_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398154
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 1.987766
O2 C9 1.349614
O2 C10 1.421697
O3 C9 1.217668
N4 H22 1.008903
N4 C9 1.336961
N4 C7 1.449241
C5 C7 1.522995
C5 H14 1.093572
C5 H13 1.094495
C5 C6 1.525484
C6 H15 1.092548
C6 H16 1.094005
C6 C8 1.522771
C7 H17 1.089318
C7 H18 1.090537
C8 H20 1.090765
C8 H19 1.090951
C8 H21 1.092177
C10 C11 1.456960
C10 H23 1.090074
C10 H24 1.092042
C11 C12 1.204141

Solvation input

CPCM Dielectric -0.03044505Eh

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 -815.08198179 Eh
Nuclear Repulsion 790.13526457 Eh
Electronic Energy -1605.21724636 Eh
One Electron Energy -2790.22951358 Eh
Two Electron Energy 1185.01226721 Eh
Potential Energy -1443.67747418 Eh
Kinetic Energy 628.59549238 Eh
Virial Ratio 2.29667169
Dispersion correction -0.008039709 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -264.59035 264.24421 -0.34614
y -116.79420 116.38440 -0.40980
z -44.29741 42.93105 -1.36636
μ [Debye] 3.73107

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08198179 Eh
Final Single Point Energy -815.0900215
CPCM Dielectric -0.03044505 Eh
Nuclear Repulsion 790.13526457 Eh
Dispersion correction -0.008039709 Eh

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