GENERAL INFO

Title: Chlormephos_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385795
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 1.786327
S2 C11 1.804366
S2 P4 2.097183
S3 P4 1.922082
P4 O5 1.593814
P4 O6 1.596186
O5 C7 1.441966
O6 C8 1.442179
C7 C9 1.508884
C7 H12 1.088566
C7 H13 1.091505
C8 C10 1.509107
C8 H15 1.088836
C8 H14 1.091678
C9 H16 1.088713
C9 H18 1.089804
C9 H17 1.090889
C10 H19 1.090938
C10 H21 1.089487
C10 H20 1.090204
C11 H22 1.087662
C11 H23 1.085870

Solvation input

CPCM Dielectric -0.01493521Eh

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 -1946.33355892 Eh
Nuclear Repulsion 1175.95081735 Eh
Electronic Energy -3122.28437627 Eh
One Electron Energy -5024.13981796 Eh
Two Electron Energy 1901.85544170 Eh
Potential Energy -3888.31261179 Eh
Kinetic Energy 1941.97905287 Eh
Virial Ratio 2.00224230
Dispersion correction -0.011236594 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.22897 -7.22794 0.00103
y 1.25439 -0.27470 0.97969
z 0.21792 -1.04636 -0.82844
μ [Debye] 3.26115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33355892 Eh
Final Single Point Energy -1946.34479552
CPCM Dielectric -0.01493521 Eh
Nuclear Repulsion 1175.95081735 Eh
Dispersion correction -0.011236594 Eh

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