GENERAL INFO

Title: iodocarb_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398185
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 1.987482
O2 C9 1.348519
O2 C10 1.419473
O3 C9 1.213671
N4 C9 1.338467
N4 C7 1.446857
N4 H22 1.009346
C5 C7 1.522812
C5 H13 1.094788
C5 H14 1.094106
C5 C6 1.524993
C6 H15 1.092865
C6 H16 1.094567
C6 C8 1.521598
C7 H18 1.093334
C7 H17 1.088491
C8 H21 1.091311
C8 H20 1.092026
C8 H19 1.091153
C10 H24 1.090703
C10 H23 1.091962
C10 C11 1.456398
C11 C12 1.203850

Solvation input

CPCM Dielectric -0.02464023Eh

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 -815.08309555 Eh
Nuclear Repulsion 784.49585666 Eh
Electronic Energy -1599.57895221 Eh
One Electron Energy -2778.79451760 Eh
Two Electron Energy 1179.21556538 Eh
Potential Energy -1443.68939969 Eh
Kinetic Energy 628.60630414 Eh
Virial Ratio 2.29665116
Dispersion correction -0.007812632 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -274.86618 273.92447 -0.94171
y -123.35476 123.58251 0.22775
z -26.16184 27.23060 1.06877
μ [Debye] 3.66667

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08309555 Eh
Final Single Point Energy -815.09090818
CPCM Dielectric -0.02464023 Eh
Nuclear Repulsion 784.49585666 Eh
Dispersion correction -0.007812632 Eh

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