GENERAL INFO

Title: iodocarb_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398164
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 1.987884
O2 C10 1.422225
O2 C9 1.349456
O3 C9 1.217185
N4 C9 1.337756
N4 H22 1.009269
N4 C7 1.449531
C5 H13 1.094601
C5 C7 1.521929
C5 C6 1.523801
C5 H14 1.094116
C6 H16 1.093784
C6 C8 1.520586
C6 H15 1.094272
C7 H17 1.091193
C7 H18 1.088437
C8 H20 1.090634
C8 H21 1.091568
C8 H19 1.091584
C10 C11 1.457057
C10 H23 1.089880
C10 H24 1.092128
C11 C12 1.203937

Solvation input

CPCM Dielectric -0.03041088Eh

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 -815.08259260 Eh
Nuclear Repulsion 791.26362737 Eh
Electronic Energy -1606.34621996 Eh
One Electron Energy -2792.38234386 Eh
Two Electron Energy 1186.03612389 Eh
Potential Energy -1443.68063497 Eh
Kinetic Energy 628.59804237 Eh
Virial Ratio 2.29666741
Dispersion correction -0.007998138 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -252.56238 252.51701 -0.04538
y -146.60847 145.67884 -0.92963
z -77.49191 76.33118 -1.16073
μ [Debye] 3.78170

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.0825926 Eh
Final Single Point Energy -815.09059074
CPCM Dielectric -0.03041088 Eh
Nuclear Repulsion 791.26362737 Eh
Dispersion correction -0.007998138 Eh

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