GENERAL INFO

Title: Chlormephos_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385749
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 1.785112
S2 P4 2.106304
S2 C11 1.797469
S3 P4 1.918988
P4 O5 1.597889
P4 O6 1.591683
O5 C7 1.445299
O6 C8 1.448255
C7 H13 1.091212
C7 H12 1.088306
C7 C9 1.507810
C8 H15 1.092144
C8 C10 1.504956
C8 H14 1.089935
C9 H18 1.089629
C9 H16 1.089909
C9 H17 1.090500
C10 H20 1.089655
C10 H21 1.089803
C10 H19 1.089953
C11 H23 1.087658
C11 H22 1.087970

Solvation input

CPCM Dielectric -0.01831676Eh

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 -1946.32611799 Eh
Nuclear Repulsion 1172.43039549 Eh
Electronic Energy -3118.75651348 Eh
One Electron Energy -5017.41492896 Eh
Two Electron Energy 1898.65841548 Eh
Potential Energy -3888.31406884 Eh
Kinetic Energy 1941.98795084 Eh
Virial Ratio 2.00223388
Dispersion correction -0.010344483 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.30027 -8.10095 0.19931
y -7.79884 7.16122 -0.63762
z -9.33958 7.34742 -1.99216
μ [Debye] 5.34079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32611799 Eh
Final Single Point Energy -1946.33646248
CPCM Dielectric -0.01831676 Eh
Nuclear Repulsion 1172.43039549 Eh
Dispersion correction -0.010344483 Eh

Report data Creative Commons License
This HTML file Creative Commons License