GENERAL INFO

Title: Chlormephos_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385780
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 1.784203
S2 P4 2.093721
S2 C11 1.798666
S3 P4 1.925097
P4 O5 1.595934
P4 O6 1.599775
O5 C7 1.445844
O6 C8 1.444615
C7 H12 1.091404
C7 H13 1.088127
C7 C9 1.509110
C8 H15 1.088237
C8 C10 1.508376
C8 H14 1.091270
C9 H16 1.090156
C9 H18 1.090386
C9 H17 1.089673
C10 H21 1.090374
C10 H20 1.089844
C10 H19 1.089814
C11 H23 1.088160
C11 H22 1.087831

Solvation input

CPCM Dielectric -0.01666768Eh

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 -1946.32563206 Eh
Nuclear Repulsion 1172.16630366 Eh
Electronic Energy -3118.49193572 Eh
One Electron Energy -5017.05018839 Eh
Two Electron Energy 1898.55825267 Eh
Potential Energy -3888.31736488 Eh
Kinetic Energy 1941.99173282 Eh
Virial Ratio 2.00223168
Dispersion correction -0.010312784 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.28793 -17.18577 1.10216
y -4.44688 4.68093 0.23405
z -0.19315 -0.02573 -0.21887
μ [Debye] 2.91746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32563206 Eh
Final Single Point Energy -1946.33594484
CPCM Dielectric -0.01666768 Eh
Nuclear Repulsion 1172.16630366 Eh
Dispersion correction -0.010312784 Eh

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