GENERAL INFO

Title: Chlormephos_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385802
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 1.784196
S2 P4 2.097019
S2 C11 1.800439
S3 P4 1.924578
P4 O5 1.592187
P4 O6 1.596704
O5 C7 1.442498
O6 C8 1.440870
C7 H12 1.091688
C7 H13 1.088856
C7 C9 1.508382
C8 H15 1.092182
C8 C10 1.506113
C8 H14 1.091723
C9 H18 1.090820
C9 H17 1.090599
C9 H16 1.090172
C10 H20 1.090350
C10 H21 1.090318
C10 H19 1.090281
C11 H23 1.088197
C11 H22 1.087686

Solvation input

CPCM Dielectric -0.01414085Eh

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 -1946.33571107 Eh
Nuclear Repulsion 1163.83424666 Eh
Electronic Energy -3110.16995772 Eh
One Electron Energy -5000.27429311 Eh
Two Electron Energy 1890.10433538 Eh
Potential Energy -3888.32566025 Eh
Kinetic Energy 1941.98994919 Eh
Virial Ratio 2.00223779
Dispersion correction -0.009780378 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.85781 -20.01943 0.83838
y -5.31625 5.71800 0.40176
z -1.09773 0.85393 -0.24380
μ [Debye] 2.44295

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33571107 Eh
Final Single Point Energy -1946.34549144
CPCM Dielectric -0.01414085 Eh
Nuclear Repulsion 1163.83424666 Eh
Dispersion correction -0.009780378 Eh

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