GENERAL INFO

Title: Chlormephos_CONF79_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385791
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 1.787671
S2 P4 2.099548
S2 C11 1.795272
S3 P4 1.926400
P4 O5 1.597510
P4 O6 1.593801
O5 C7 1.440473
O6 C8 1.446334
C7 H12 1.090842
C7 H13 1.089439
C7 C9 1.507059
C8 H15 1.089088
C8 C10 1.508668
C8 H14 1.091893
C9 H17 1.090954
C9 H16 1.090439
C9 H18 1.090253
C10 H19 1.091080
C10 H20 1.090229
C10 H21 1.089192
C11 H23 1.088156
C11 H22 1.088164

Solvation input

CPCM Dielectric -0.01404255Eh

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 -1946.33388337 Eh
Nuclear Repulsion 1167.32995832 Eh
Electronic Energy -3113.66384169 Eh
One Electron Energy -5007.11647265 Eh
Two Electron Energy 1893.45263096 Eh
Potential Energy -3888.30974471 Eh
Kinetic Energy 1941.97586134 Eh
Virial Ratio 2.00224412
Dispersion correction -0.010526554 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.29796 -18.54749 0.75047
y -8.69533 8.18184 -0.51349
z 0.57963 -1.09396 -0.51432
μ [Debye] 2.65542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33388337 Eh
Final Single Point Energy -1946.34440993
CPCM Dielectric -0.01404255 Eh
Nuclear Repulsion 1167.32995832 Eh
Dispersion correction -0.010526554 Eh

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