GENERAL INFO

Title: propanil_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402686
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 1.722845
Cl2 C13 1.721720
O3 C7 1.217468
N4 C5 1.391782
N4 H16 1.009345
N4 C7 1.362418
C5 C8 1.393441
C5 C9 1.397275
C6 C10 1.528011
C6 H15 1.089469
C6 C7 1.509983
C6 H14 1.092664
C8 C11 1.387059
C8 H17 1.077132
C9 C12 1.379141
C9 H18 1.082991
C10 H21 1.090558
C10 H20 1.089581
C10 H19 1.090288
C11 C13 1.387437
C12 H22 1.081543
C12 C13 1.387264

Solvation input

CPCM Dielectric -0.02238885Eh

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 -1398.85797115 Eh
Nuclear Repulsion 938.45893937 Eh
Electronic Energy -2337.31691053 Eh
One Electron Energy -3784.39232759 Eh
Two Electron Energy 1447.07541707 Eh
Potential Energy -2794.29496964 Eh
Kinetic Energy 1395.43699849 Eh
Virial Ratio 2.00245154
Dispersion correction -0.008156592 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.84095 31.85441 -1.98654
y 7.34485 -4.79825 2.54659
z 1.12496 -1.15645 -0.03149
μ [Debye] 8.20984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.85797115 Eh
Final Single Point Energy -1398.86612775
CPCM Dielectric -0.02238885 Eh
Nuclear Repulsion 938.45893937 Eh
Dispersion correction -0.008156592 Eh

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