GENERAL INFO

Title: Chlormephos_CONF117_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385810
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 1.784531
S2 P4 2.090724
S2 C11 1.803044
S3 P4 1.922961
P4 O5 1.595278
P4 O6 1.594041
O5 C7 1.439028
O6 C8 1.445427
C7 H12 1.089144
C7 H13 1.091756
C7 C9 1.508325
C8 C10 1.507768
C8 H15 1.089058
C8 H14 1.090559
C9 H16 1.090952
C9 H17 1.090140
C9 H18 1.089521
C10 H20 1.089965
C10 H19 1.091094
C10 H21 1.090159
C11 H22 1.088536
C11 H23 1.085864

Solvation input

CPCM Dielectric -0.01555912Eh

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 -1946.33314570 Eh
Nuclear Repulsion 1177.28839677 Eh
Electronic Energy -3123.62154247 Eh
One Electron Energy -5026.89962245 Eh
Two Electron Energy 1903.27807998 Eh
Potential Energy -3888.30646620 Eh
Kinetic Energy 1941.97332049 Eh
Virial Ratio 2.00224505
Dispersion correction -0.011134189 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.54387 -11.44872 0.09515
y -4.22550 4.60346 0.37796
z -4.80498 3.06455 -1.74043
μ [Debye] 4.53339

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.3331457 Eh
Final Single Point Energy -1946.34427989
CPCM Dielectric -0.01555912 Eh
Nuclear Repulsion 1177.28839677 Eh
Dispersion correction -0.011134189 Eh

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