GENERAL INFO

Title: iodocarb_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398147
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 1.987616
O2 C10 1.421987
O2 C9 1.349275
O3 C9 1.217642
N4 C9 1.336609
N4 H22 1.008004
N4 C7 1.451043
C5 H13 1.093253
C5 C6 1.525629
C5 C7 1.525286
C5 H14 1.093854
C6 H16 1.092945
C6 H15 1.094156
C6 C8 1.523296
C7 H18 1.090243
C7 H17 1.090208
C8 H19 1.091669
C8 H20 1.090605
C8 H21 1.090081
C10 C11 1.456567
C10 H24 1.092169
C10 H23 1.089908
C11 C12 1.204013

Solvation input

CPCM Dielectric -0.03061351Eh

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 -815.07975521 Eh
Nuclear Repulsion 824.69074920 Eh
Electronic Energy -1639.77050441 Eh
One Electron Energy -2859.36196451 Eh
Two Electron Energy 1219.59146010 Eh
Potential Energy -1443.68283524 Eh
Kinetic Energy 628.60308003 Eh
Virial Ratio 2.29665250
Dispersion correction -0.009194374 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -237.10793 236.67890 -0.42903
y -38.81280 38.23739 -0.57541
z -41.30687 40.04474 -1.26213
μ [Debye] 3.69055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.07975521 Eh
Final Single Point Energy -815.08894959
CPCM Dielectric -0.03061351 Eh
Nuclear Repulsion 824.6907492 Eh
Dispersion correction -0.009194374 Eh

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