GENERAL INFO

Title: propanil_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402684
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 1.723379
Cl2 C13 1.721583
O3 C7 1.215664
N4 C5 1.391265
N4 C7 1.363517
N4 H16 1.009473
C5 C8 1.393479
C5 C9 1.397464
C6 C7 1.512092
C6 H15 1.094109
C6 H14 1.094098
C6 C10 1.516538
C8 C11 1.386957
C8 H17 1.077040
C9 H18 1.082851
C9 C12 1.379333
C10 H21 1.089607
C10 H20 1.089250
C10 H19 1.089205
C11 C13 1.387460
C12 H22 1.081079
C12 C13 1.387099

Solvation input

CPCM Dielectric -0.02220647Eh

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 -1398.85939161 Eh
Nuclear Repulsion 934.55921375 Eh
Electronic Energy -2333.41860536 Eh
One Electron Energy -3776.74984497 Eh
Two Electron Energy 1443.33123962 Eh
Potential Energy -2794.29932572 Eh
Kinetic Energy 1395.43993411 Eh
Virial Ratio 2.00245045
Dispersion correction -0.007897552 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.72317 32.85333 -1.86984
y 5.54076 -2.93173 2.60904
z -0.18663 0.25733 0.07070
μ [Debye] 8.16086

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.85939161 Eh
Final Single Point Energy -1398.86728916
CPCM Dielectric -0.02220647 Eh
Nuclear Repulsion 934.55921375 Eh
Dispersion correction -0.007897552 Eh

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