GENERAL INFO

Title: iodocarb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398168
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 1.987315
O2 C9 1.349279
O2 C10 1.422640
O3 C9 1.217082
N4 C7 1.450595
N4 C9 1.339034
N4 H22 1.010124
C5 C7 1.524298
C5 H14 1.094154
C5 C6 1.525808
C5 H13 1.094091
C6 H15 1.094672
C6 H16 1.092803
C6 C8 1.521642
C7 H17 1.088196
C7 H18 1.090498
C8 H21 1.091513
C8 H19 1.090962
C8 H20 1.089895
C10 C11 1.457404
C10 H23 1.089733
C10 H24 1.092066
C11 C12 1.204180

Solvation input

CPCM Dielectric -0.02955519Eh

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 -815.08150371 Eh
Nuclear Repulsion 850.16134500 Eh
Electronic Energy -1665.24284871 Eh
One Electron Energy -2910.44563831 Eh
Two Electron Energy 1245.20278959 Eh
Potential Energy -1443.68338373 Eh
Kinetic Energy 628.60188002 Eh
Virial Ratio 2.29665776
Dispersion correction -0.010451566 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -215.57014 215.12671 -0.44343
y -5.73573 5.35736 -0.37837
z 2.87424 -4.31127 -1.43703
μ [Debye] 3.94172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08150371 Eh
Final Single Point Energy -815.09195528
CPCM Dielectric -0.02955519 Eh
Nuclear Repulsion 850.161345 Eh
Dispersion correction -0.010451566 Eh

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