GENERAL INFO

Title: propanil_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402683
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9Cl2NO
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
Cl1 C11 1.721561
Cl2 C13 1.721146
O3 C7 1.217309
N4 C7 1.360601
N4 H16 1.008598
N4 C5 1.392875
C5 C8 1.395558
C5 C9 1.394925
C6 H14 1.091317
C6 C7 1.511464
C6 H15 1.093386
C6 C10 1.523214
C8 H17 1.082612
C8 C11 1.381380
C9 H18 1.076329
C9 C12 1.384832
C10 H20 1.089140
C10 H19 1.090613
C10 H21 1.089636
C11 C13 1.390262
C12 C13 1.384326
C12 H22 1.081267

Solvation input

CPCM Dielectric -0.02113303Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1398.85850553 Eh
Nuclear Repulsion 929.52893138 Eh
Electronic Energy -2328.38743691 Eh
One Electron Energy -3766.33110546 Eh
Two Electron Energy 1437.94366855 Eh
Potential Energy -2794.30027122 Eh
Kinetic Energy 1395.44176568 Eh
Virial Ratio 2.00244850
Dispersion correction -0.007949568 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.28787 33.99294 -1.29493
y -1.09177 -0.58247 -1.67424
z -1.49253 1.72032 0.22779
μ [Debye] 5.41100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.85850553 Eh
Final Single Point Energy -1398.8664551
CPCM Dielectric -0.02113303 Eh
Nuclear Repulsion 929.52893138 Eh
Dispersion correction -0.007949568 Eh

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