GENERAL INFO

Title: Chlormephos_CONF97_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385782
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 1.783771
S2 P4 2.088318
S2 C11 1.805815
S3 P4 1.921892
P4 O5 1.592646
P4 O6 1.602731
O5 C7 1.444167
O6 C8 1.441461
C7 C9 1.508276
C7 H12 1.092146
C7 H13 1.088953
C8 H15 1.089168
C8 C10 1.508446
C8 H14 1.091780
C9 H17 1.090237
C9 H18 1.090866
C9 H16 1.090094
C10 H19 1.090820
C10 H21 1.089763
C10 H20 1.090181
C11 H22 1.087831
C11 H23 1.086773

Solvation input

CPCM Dielectric -0.01601359Eh

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 -1946.33452874 Eh
Nuclear Repulsion 1166.71973539 Eh
Electronic Energy -3113.05426413 Eh
One Electron Energy -5005.76105481 Eh
Two Electron Energy 1892.70679068 Eh
Potential Energy -3888.31082512 Eh
Kinetic Energy 1941.97629638 Eh
Virial Ratio 2.00224423
Dispersion correction -0.010658883 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.73109 -15.74451 0.98658
y -3.81527 4.09604 0.28077
z -5.92027 4.27698 -1.64329
μ [Debye] 4.92387

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33452874 Eh
Final Single Point Energy -1946.34518762
CPCM Dielectric -0.01601359 Eh
Nuclear Repulsion 1166.71973539 Eh
Dispersion correction -0.010658883 Eh

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