GENERAL INFO

Title: Chlormephos_CONF92_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385786
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 1.787011
S2 C11 1.794309
S2 P4 2.114905
S3 P4 1.922842
P4 O6 1.592559
P4 O5 1.591545
O5 C7 1.442668
O6 C8 1.441397
C7 H13 1.092007
C7 C9 1.508004
C7 H12 1.089648
C8 H15 1.092360
C8 C10 1.506708
C8 H14 1.091204
C9 H18 1.089489
C9 H17 1.090650
C9 H16 1.090393
C10 H19 1.090352
C10 H20 1.090313
C10 H21 1.090175
C11 H22 1.087892
C11 H23 1.088829

Solvation input

CPCM Dielectric -0.01365622Eh

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 -1946.33499598 Eh
Nuclear Repulsion 1160.45091100 Eh
Electronic Energy -3106.78590698 Eh
One Electron Energy -4993.25370215 Eh
Two Electron Energy 1886.46779517 Eh
Potential Energy -3888.31365712 Eh
Kinetic Energy 1941.97866114 Eh
Virial Ratio 2.00224325
Dispersion correction -0.010123249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.60781 -12.55709 0.05072
y -0.48226 1.24230 0.76004
z -4.60165 3.94822 -0.65343
μ [Debye] 2.55094

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33499598 Eh
Final Single Point Energy -1946.34511923
CPCM Dielectric -0.01365622 Eh
Nuclear Repulsion 1160.450911 Eh
Dispersion correction -0.010123249 Eh

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