GENERAL INFO

Title: Chlormephos_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385781
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 1.787150
S2 C11 1.797278
S2 P4 2.098448
S3 P4 1.926461
P4 O5 1.594513
P4 O6 1.596255
O5 C7 1.446233
O6 C8 1.438683
C7 C9 1.505853
C7 H13 1.092606
C7 H12 1.091871
C8 C10 1.507436
C8 H14 1.089462
C8 H15 1.090913
C9 H18 1.090692
C9 H16 1.090235
C9 H17 1.090225
C10 H20 1.090617
C10 H21 1.090930
C10 H19 1.090770
C11 H23 1.088289
C11 H22 1.088220

Solvation input

CPCM Dielectric -0.01409071Eh

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 -1946.33573057 Eh
Nuclear Repulsion 1158.65055339 Eh
Electronic Energy -3104.98628397 Eh
One Electron Energy -4989.74100687 Eh
Two Electron Energy 1884.75472290 Eh
Potential Energy -3888.31150261 Eh
Kinetic Energy 1941.97577204 Eh
Virial Ratio 2.00224511
Dispersion correction -0.010040789 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.19084 -16.36321 0.82762
y -12.25716 11.93077 -0.32639
z -1.30521 0.93432 -0.37089
μ [Debye] 2.44996

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33573057 Eh
Final Single Point Energy -1946.34577136
CPCM Dielectric -0.01409071 Eh
Nuclear Repulsion 1158.65055339 Eh
Dispersion correction -0.010040789 Eh

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