GENERAL INFO

Title: Chlormephos_CONF103_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385813
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 1.785916
S2 P4 2.105799
S2 C11 1.795623
S3 P4 1.924749
P4 O5 1.591503
P4 O6 1.598238
O5 C7 1.448963
O6 C8 1.440471
C7 H12 1.089996
C7 H13 1.092448
C7 C9 1.506283
C8 C10 1.508397
C8 H14 1.092165
C8 H15 1.089746
C9 H17 1.090581
C9 H18 1.090309
C9 H16 1.090315
C10 H21 1.090681
C10 H19 1.090120
C10 H20 1.089087
C11 H23 1.087553
C11 H22 1.088353

Solvation input

CPCM Dielectric -0.01323872Eh

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 -1946.33387213 Eh
Nuclear Repulsion 1161.20439641 Eh
Electronic Energy -3107.53826854 Eh
One Electron Energy -4994.87233268 Eh
Two Electron Energy 1887.33406414 Eh
Potential Energy -3888.31452642 Eh
Kinetic Energy 1941.98065429 Eh
Virial Ratio 2.00224164
Dispersion correction -0.010253851 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.02833 -10.49386 0.53447
y -9.38092 9.13560 -0.24531
z -4.65867 4.02438 -0.63428
μ [Debye] 2.19855

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33387213 Eh
Final Single Point Energy -1946.34412598
CPCM Dielectric -0.01323872 Eh
Nuclear Repulsion 1161.20439641 Eh
Dispersion correction -0.010253851 Eh

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