GENERAL INFO

Title: iodocarb_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398146
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 1.987777
O2 C10 1.421912
O2 C9 1.349032
O3 C9 1.217518
N4 C9 1.336495
N4 H22 1.008262
N4 C7 1.451360
C5 H14 1.093533
C5 H13 1.093386
C5 C6 1.525607
C5 C7 1.524415
C6 H16 1.093058
C6 H15 1.094280
C6 C8 1.524066
C7 H18 1.090132
C7 H17 1.090581
C8 H19 1.092039
C8 H20 1.090967
C8 H21 1.089775
C10 C11 1.456921
C10 H24 1.092044
C10 H23 1.089870
C11 C12 1.204101

Solvation input

CPCM Dielectric -0.03040979Eh

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 -815.07972961 Eh
Nuclear Repulsion 829.10264919 Eh
Electronic Energy -1644.18237879 Eh
One Electron Energy -2868.17570790 Eh
Two Electron Energy 1223.99332910 Eh
Potential Energy -1443.68119174 Eh
Kinetic Energy 628.60146214 Eh
Virial Ratio 2.29665580
Dispersion correction -0.009428622 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -234.52880 234.16645 -0.36235
y -30.32586 29.73302 -0.59283
z -33.98205 32.66643 -1.31561
μ [Debye] 3.78172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.07972961 Eh
Final Single Point Energy -815.08915823
CPCM Dielectric -0.03040979 Eh
Nuclear Repulsion 829.10264919 Eh
Dispersion correction -0.009428622 Eh

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