GENERAL INFO

Title: propanil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402688
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 1.721703
Cl2 C13 1.721678
O3 C7 1.217216
N4 C7 1.362719
N4 H16 1.009494
N4 C5 1.392047
C5 C8 1.395483
C5 C9 1.395836
C6 C7 1.510342
C6 H15 1.089490
C6 H14 1.092751
C6 C10 1.527789
C8 H17 1.082901
C8 C11 1.382050
C9 H18 1.076513
C9 C12 1.384273
C10 H19 1.089584
C10 H20 1.090513
C10 H21 1.090229
C11 C13 1.389557
C12 C13 1.384580
C12 H22 1.081554

Solvation input

CPCM Dielectric -0.02122536Eh

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 -1398.85763882 Eh
Nuclear Repulsion 933.48607851 Eh
Electronic Energy -2332.34371733 Eh
One Electron Energy -3774.16863770 Eh
Two Electron Energy 1441.82492036 Eh
Potential Energy -2794.29487486 Eh
Kinetic Energy 1395.43723604 Eh
Virial Ratio 2.00245113
Dispersion correction -0.008123470 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.59700 32.19876 -1.39823
y -2.03888 0.36072 -1.67817
z -1.49894 1.63116 0.13222
μ [Debye] 5.56229

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.85763882 Eh
Final Single Point Energy -1398.86576229
CPCM Dielectric -0.02122536 Eh
Nuclear Repulsion 933.48607851 Eh
Dispersion correction -0.008123470 Eh

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