GENERAL INFO

Title: iodocarb_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398160
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 1.987532
O2 C10 1.422598
O2 C9 1.348783
O3 C9 1.217499
N4 C9 1.337899
N4 H22 1.008522
N4 C7 1.450894
C5 H13 1.093968
C5 H14 1.094199
C5 C6 1.522679
C5 C7 1.522166
C6 H16 1.093491
C6 H15 1.094366
C6 C8 1.520893
C7 H17 1.090332
C7 H18 1.089957
C8 H21 1.091642
C8 H19 1.090658
C8 H20 1.091605
C10 H24 1.089999
C10 C11 1.457120
C10 H23 1.091921
C11 C12 1.204153

Solvation input

CPCM Dielectric -0.03001751Eh

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 -815.08243862 Eh
Nuclear Repulsion 814.22785850 Eh
Electronic Energy -1629.31029712 Eh
One Electron Energy -2838.40471333 Eh
Two Electron Energy 1209.09441621 Eh
Potential Energy -1443.68054503 Eh
Kinetic Energy 628.59810640 Eh
Virial Ratio 2.29666703
Dispersion correction -0.008449895 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -235.48729 235.08409 -0.40320
y -41.74199 41.27559 -0.46640
z 24.49910 -23.13682 1.36228
μ [Debye] 3.80074

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08243862 Eh
Final Single Point Energy -815.09088852
CPCM Dielectric -0.03001751 Eh
Nuclear Repulsion 814.2278585 Eh
Dispersion correction -0.008449895 Eh

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