GENERAL INFO

Title: Chlormephos_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385792
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 1.783571
S2 P4 2.104143
S2 C11 1.798012
S3 P4 1.920675
P4 O5 1.594901
P4 O6 1.598636
O5 C7 1.446095
O6 C8 1.443614
C7 H13 1.090356
C7 H12 1.092030
C7 C9 1.506926
C8 C10 1.508433
C8 H15 1.091818
C8 H14 1.088635
C9 H17 1.090351
C9 H16 1.090799
C9 H18 1.089079
C10 H19 1.090931
C10 H21 1.090346
C10 H20 1.090492
C11 H22 1.088045
C11 H23 1.088301

Solvation input

CPCM Dielectric -0.01597262Eh

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 -1946.33421380 Eh
Nuclear Repulsion 1174.37115285 Eh
Electronic Energy -3120.70536666 Eh
One Electron Energy -5021.21267214 Eh
Two Electron Energy 1900.50730548 Eh
Potential Energy -3888.31402762 Eh
Kinetic Energy 1941.97981381 Eh
Virial Ratio 2.00224225
Dispersion correction -0.010940131 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.42697 -15.39531 1.03166
y -6.83769 6.61197 -0.22573
z -5.49803 3.95589 -1.54214
μ [Debye] 4.75082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.3342138 Eh
Final Single Point Energy -1946.34515393
CPCM Dielectric -0.01597262 Eh
Nuclear Repulsion 1174.37115285 Eh
Dispersion correction -0.010940131 Eh

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