GENERAL INFO

Title: Chlormephos_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385759
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 1.785186
S2 P4 2.105236
S2 C11 1.797547
S3 P4 1.920763
P4 O5 1.599219
P4 O6 1.590492
O5 C7 1.445891
O6 C8 1.446080
C7 H13 1.090544
C7 H12 1.088208
C7 C9 1.506855
C8 C10 1.507516
C8 H15 1.088684
C8 H14 1.091619
C9 H16 1.089992
C9 H18 1.090480
C9 H17 1.089620
C10 H19 1.090437
C10 H20 1.089781
C10 H21 1.089006
C11 H23 1.087571
C11 H22 1.087595

Solvation input

CPCM Dielectric -0.01780326Eh

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 -1946.32556463 Eh
Nuclear Repulsion 1170.72088320 Eh
Electronic Energy -3117.04644783 Eh
One Electron Energy -5013.93216647 Eh
Two Electron Energy 1896.88571864 Eh
Potential Energy -3888.31175522 Eh
Kinetic Energy 1941.98619059 Eh
Virial Ratio 2.00223450
Dispersion correction -0.010367546 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.12498 -11.79534 0.32965
y -10.15105 9.67464 -0.47641
z -9.06712 7.18513 -1.88199
μ [Debye] 5.00517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32556463 Eh
Final Single Point Energy -1946.33593217
CPCM Dielectric -0.01780326 Eh
Nuclear Repulsion 1170.7208832 Eh
Dispersion correction -0.010367546 Eh

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