GENERAL INFO

Title: Chlormephos_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385755
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 1.782678
S2 P4 2.108219
S2 C11 1.795980
S3 P4 1.919618
P4 O6 1.598758
P4 O5 1.587971
O5 C7 1.448579
O6 C8 1.444744
C7 H13 1.089228
C7 H12 1.091669
C7 C9 1.506138
C8 C10 1.505297
C8 H15 1.092192
C8 H14 1.091267
C9 H16 1.090053
C9 H18 1.090094
C9 H17 1.089404
C10 H20 1.089868
C10 H21 1.089491
C10 H19 1.089504
C11 H22 1.087554
C11 H23 1.087992

Solvation input

CPCM Dielectric -0.01939625Eh

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 -1946.32686304 Eh
Nuclear Repulsion 1165.15820805 Eh
Electronic Energy -3111.48507109 Eh
One Electron Energy -5002.77056803 Eh
Two Electron Energy 1891.28549694 Eh
Potential Energy -3888.32146704 Eh
Kinetic Energy 1941.99460400 Eh
Virial Ratio 2.00223083
Dispersion correction -0.009995669 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.43403 -14.62538 0.80864
y -1.14233 1.92475 0.78242
z -8.83172 6.76355 -2.06817
μ [Debye] 5.98453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32686304 Eh
Final Single Point Energy -1946.33685871
CPCM Dielectric -0.01939625 Eh
Nuclear Repulsion 1165.15820805 Eh
Dispersion correction -0.009995669 Eh

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