GENERAL INFO

Title: Chlormephos_CONF115_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385811
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 1.785367
S2 P4 2.086731
S2 C11 1.805324
S3 P4 1.922934
P4 O5 1.597287
P4 O6 1.593803
O5 C7 1.443878
O6 C8 1.445606
C7 C9 1.507853
C7 H12 1.092965
C7 H13 1.088433
C8 H15 1.091928
C8 H14 1.088498
C8 C10 1.508674
C9 H17 1.089559
C9 H16 1.090386
C9 H18 1.091044
C10 H19 1.090043
C10 H21 1.090496
C10 H20 1.090857
C11 H22 1.088125
C11 H23 1.086441

Solvation input

CPCM Dielectric -0.01453859Eh

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 -1946.33532553 Eh
Nuclear Repulsion 1167.96003170 Eh
Electronic Energy -3114.29535722 Eh
One Electron Energy -5008.18096316 Eh
Two Electron Energy 1893.88560593 Eh
Potential Energy -3888.31317295 Eh
Kinetic Energy 1941.97784742 Eh
Virial Ratio 2.00224384
Dispersion correction -0.010809137 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.09322 -15.76706 0.32616
y -6.46896 6.90181 0.43285
z -6.37403 4.95223 -1.42180
μ [Debye] 3.86759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33532553 Eh
Final Single Point Energy -1946.34613466
CPCM Dielectric -0.01453859 Eh
Nuclear Repulsion 1167.9600317 Eh
Dispersion correction -0.010809137 Eh

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