GENERAL INFO

Title: propanil_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402685
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 1.721802
Cl2 C13 1.721651
O3 C7 1.218483
N4 C7 1.359582
N4 H16 1.009052
N4 C5 1.393215
C5 C8 1.395420
C5 C9 1.395901
C6 C7 1.511895
C6 H15 1.094830
C6 H14 1.090377
C6 C10 1.521454
C8 C11 1.382185
C8 H17 1.082838
C9 H18 1.076384
C9 C12 1.384320
C10 H21 1.089744
C10 H19 1.090795
C10 H20 1.091884
C11 C13 1.389494
C12 C13 1.384486
C12 H22 1.081533

Solvation input

CPCM Dielectric -0.02110120Eh

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 -1398.85759968 Eh
Nuclear Repulsion 934.77911179 Eh
Electronic Energy -2333.63671148 Eh
One Electron Energy -3776.71494210 Eh
Two Electron Energy 1443.07823062 Eh
Potential Energy -2794.29281288 Eh
Kinetic Energy 1395.43521319 Eh
Virial Ratio 2.00245256
Dispersion correction -0.008098656 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.14787 31.65816 -1.48971
y -2.64623 1.00295 -1.64328
z 0.05013 -0.31177 -0.26164
μ [Debye] 5.67685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.85759968 Eh
Final Single Point Energy -1398.86569834
CPCM Dielectric -0.0211012 Eh
Nuclear Repulsion 934.77911179 Eh
Dispersion correction -0.008098656 Eh

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