GENERAL INFO

Title: Chlormephos_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385752
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 1.786639
S2 P4 2.110832
S2 C11 1.795594
S3 P4 1.924761
P4 O5 1.593480
P4 O6 1.599702
O5 C7 1.447578
O6 C8 1.444097
C7 H12 1.091394
C7 H13 1.087956
C7 C9 1.508050
C8 H15 1.089157
C8 H14 1.091959
C8 C10 1.507858
C9 H16 1.090314
C9 H17 1.089618
C9 H18 1.089996
C10 H20 1.088987
C10 H21 1.090227
C10 H19 1.090000
C11 H23 1.087306
C11 H22 1.087827

Solvation input

CPCM Dielectric -0.01480166Eh

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 -1946.32369045 Eh
Nuclear Repulsion 1171.32036835 Eh
Electronic Energy -3117.64405880 Eh
One Electron Energy -5015.19009529 Eh
Two Electron Energy 1897.54603649 Eh
Potential Energy -3888.31004912 Eh
Kinetic Energy 1941.98635867 Eh
Virial Ratio 2.00223345
Dispersion correction -0.010722359 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.14018 -12.81611 0.32408
y -8.54052 8.25741 -0.28311
z -4.15170 3.59022 -0.56148
μ [Debye] 1.79811

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32369045 Eh
Final Single Point Energy -1946.33441281
CPCM Dielectric -0.01480166 Eh
Nuclear Repulsion 1171.32036835 Eh
Dispersion correction -0.010722359 Eh

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