GENERAL INFO

Title: Chlormephos_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385754
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 1.784549
S2 P4 2.108521
S2 C11 1.797947
S3 P4 1.920013
P4 O6 1.590316
P4 O5 1.599137
O5 C7 1.444970
O6 C8 1.449982
C7 H13 1.091158
C7 H12 1.088262
C7 C9 1.507520
C8 H14 1.089212
C8 C10 1.505444
C8 H15 1.091313
C9 H16 1.089720
C9 H17 1.089869
C9 H18 1.090398
C10 H21 1.089823
C10 H19 1.090328
C10 H20 1.088709
C11 H23 1.087416
C11 H22 1.087875

Solvation input

CPCM Dielectric -0.01836685Eh

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 -1946.32508167 Eh
Nuclear Repulsion 1176.86417115 Eh
Electronic Energy -3123.18925282 Eh
One Electron Energy -5026.28644751 Eh
Two Electron Energy 1903.09719469 Eh
Potential Energy -3888.31086564 Eh
Kinetic Energy 1941.98578397 Eh
Virial Ratio 2.00223446
Dispersion correction -0.010633889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.62543 -7.35764 0.26778
y -7.69570 7.12490 -0.57080
z -9.87589 7.85086 -2.02503
μ [Debye] 5.39092

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32508167 Eh
Final Single Point Energy -1946.33571556
CPCM Dielectric -0.01836685 Eh
Nuclear Repulsion 1176.86417115 Eh
Dispersion correction -0.010633889 Eh

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