GENERAL INFO

Title: iodocarb_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398180
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 1.986896
O2 C9 1.348679
O2 C10 1.419519
O3 C9 1.214828
N4 C9 1.337684
N4 H22 1.009278
N4 C7 1.447139
C5 H14 1.094634
C5 C7 1.523855
C5 H13 1.094236
C5 C6 1.524726
C6 H15 1.093298
C6 H16 1.094084
C6 C8 1.521602
C7 H17 1.092597
C7 H18 1.088354
C8 H20 1.090787
C8 H19 1.092267
C8 H21 1.091202
C10 H23 1.090356
C10 H24 1.091846
C10 C11 1.456778
C11 C12 1.203998

Solvation input

CPCM Dielectric -0.02413840Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
I 1.9800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -815.08318454 Eh
Nuclear Repulsion 803.89775589 Eh
Electronic Energy -1618.98094043 Eh
One Electron Energy -2817.62713627 Eh
Two Electron Energy 1198.64619583 Eh
Potential Energy -1443.68733102 Eh
Kinetic Energy 628.60414647 Eh
Virial Ratio 2.29665576
Dispersion correction -0.008767344 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -275.18034 274.24073 -0.93961
y -105.30691 105.59474 0.28782
z 37.22010 -38.28610 -1.06600
μ [Debye] 3.68521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08318454 Eh
Final Single Point Energy -815.09195189
CPCM Dielectric -0.0241384 Eh
Nuclear Repulsion 803.89775589 Eh
Dispersion correction -0.008767344 Eh

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