GENERAL INFO

Title: Chlormephos_CONF124_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385808
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 1.784238
S2 C11 1.807603
S2 P4 2.087823
S3 P4 1.920208
P4 O5 1.599383
P4 O6 1.593328
O5 C7 1.440524
O6 C8 1.445124
C7 H13 1.091799
C7 H12 1.092361
C7 C9 1.506732
C8 C10 1.508921
C8 H15 1.091920
C8 H14 1.088585
C9 H17 1.090258
C9 H18 1.090212
C9 H16 1.090490
C10 H19 1.090849
C10 H20 1.090149
C10 H21 1.090099
C11 H22 1.088085
C11 H23 1.086461

Solvation input

CPCM Dielectric -0.01446172Eh

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 -1946.33664051 Eh
Nuclear Repulsion 1165.36505844 Eh
Electronic Energy -3111.70169895 Eh
One Electron Energy -5002.95897967 Eh
Two Electron Energy 1891.25728072 Eh
Potential Energy -3888.31247535 Eh
Kinetic Energy 1941.97583483 Eh
Virial Ratio 2.00224555
Dispersion correction -0.010551594 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.82528 -14.46176 0.36352
y -6.72414 6.98853 0.26439
z -7.20028 5.70199 -1.49829
μ [Debye] 3.97605

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33664051 Eh
Final Single Point Energy -1946.34719211
CPCM Dielectric -0.01446172 Eh
Nuclear Repulsion 1165.36505844 Eh
Dispersion correction -0.010551594 Eh

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