GENERAL INFO

Title: Chlormephos_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385800
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 1.784547
S2 P4 2.108427
S2 C11 1.797388
S3 P4 1.918776
P4 O5 1.588120
P4 O6 1.597414
O5 C7 1.445219
O6 C8 1.442615
C7 H12 1.089300
C7 H13 1.092176
C7 C9 1.507894
C8 H15 1.092334
C8 C10 1.506056
C8 H14 1.091615
C9 H16 1.090618
C9 H18 1.090120
C9 H17 1.088925
C10 H20 1.090345
C10 H21 1.090214
C10 H19 1.090089
C11 H22 1.088234
C11 H23 1.088049

Solvation input

CPCM Dielectric -0.01599713Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1946.33594087 Eh
Nuclear Repulsion 1161.35567847 Eh
Electronic Energy -3107.69161933 Eh
One Electron Energy -4995.10444032 Eh
Two Electron Energy 1887.41282099 Eh
Potential Energy -3888.31516335 Eh
Kinetic Energy 1941.97922248 Eh
Virial Ratio 2.00224344
Dispersion correction -0.009857612 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.02692 -19.26656 0.76036
y -3.47471 4.05650 0.58178
z -8.58762 6.71174 -1.87588
μ [Debye] 5.35322

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33594087 Eh
Final Single Point Energy -1946.34579848
CPCM Dielectric -0.01599713 Eh
Nuclear Repulsion 1161.35567847 Eh
Dispersion correction -0.009857612 Eh

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