GENERAL INFO

Title: Chlormephos_CONF123_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385770
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 1.783568
S2 C11 1.798885
S2 P4 2.101794
S3 P4 1.921791
P4 O5 1.594979
P4 O6 1.597793
O5 C7 1.448490
O6 C8 1.447565
C7 H13 1.091451
C7 H12 1.091225
C7 C9 1.505678
C8 H15 1.089031
C8 C10 1.507223
C8 H14 1.091322
C9 H18 1.089759
C9 H17 1.089731
C9 H16 1.089861
C10 H20 1.090387
C10 H19 1.089072
C10 H21 1.089626
C11 H23 1.087731
C11 H22 1.087584

Solvation input

CPCM Dielectric -0.01896589Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1946.32451431 Eh
Nuclear Repulsion 1163.66774274 Eh
Electronic Energy -3109.99225705 Eh
One Electron Energy -4999.84578167 Eh
Two Electron Energy 1889.85352462 Eh
Potential Energy -3888.30600651 Eh
Kinetic Energy 1941.98149220 Eh
Virial Ratio 2.00223639
Dispersion correction -0.010111871 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.48948 -13.16079 0.32870
y -9.64747 9.00606 -0.64141
z -5.42876 3.92002 -1.50874
μ [Debye] 4.25000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32451431 Eh
Final Single Point Energy -1946.33462618
CPCM Dielectric -0.01896589 Eh
Nuclear Repulsion 1163.66774274 Eh
Dispersion correction -0.010111871 Eh

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