GENERAL INFO

Title: Chlormephos_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385790
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
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 1.785752
S2 C11 1.796613
S2 P4 2.105701
S3 P4 1.918624
P4 O6 1.594991
P4 O5 1.588743
O5 C7 1.445200
O6 C8 1.441957
C7 C9 1.506531
C7 H12 1.090908
C7 H13 1.091415
C8 H15 1.092271
C8 C10 1.506489
C8 H14 1.091225
C9 H17 1.090226
C9 H18 1.089997
C9 H16 1.090338
C10 H20 1.090424
C10 H21 1.090315
C10 H19 1.090065
C11 H22 1.088448
C11 H23 1.088334

Solvation input

CPCM Dielectric -0.01606247Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1946.33702688 Eh
Nuclear Repulsion 1155.15506088 Eh
Electronic Energy -3101.49208776 Eh
One Electron Energy -4982.71387911 Eh
Two Electron Energy 1881.22179135 Eh
Potential Energy -3888.31795615 Eh
Kinetic Energy 1941.98092927 Eh
Virial Ratio 2.00224312
Dispersion correction -0.009478643 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.65182 -17.02059 0.63124
y -3.56828 4.25475 0.68647
z -7.71110 5.88845 -1.82264
μ [Debye] 5.20400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33702688 Eh
Final Single Point Energy -1946.34650552
CPCM Dielectric -0.01606247 Eh
Nuclear Repulsion 1155.15506088 Eh
Dispersion correction -0.009478643 Eh

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