GENERAL INFO

Title: Chlormephos_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385799
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 1.785741
S2 P4 2.109208
S2 C11 1.798688
S3 P4 1.921137
P4 O6 1.598807
P4 O5 1.589276
O5 C7 1.442775
O6 C8 1.442725
C7 H12 1.088943
C7 H13 1.091230
C7 C9 1.508626
C8 H14 1.091406
C8 C10 1.508422
C8 H15 1.088767
C9 H18 1.090101
C9 H17 1.089151
C9 H16 1.090916
C10 H21 1.090836
C10 H19 1.090193
C10 H20 1.090139
C11 H22 1.088052
C11 H23 1.088266

Solvation input

CPCM Dielectric -0.01531497Eh

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 -1946.33370417 Eh
Nuclear Repulsion 1174.54962966 Eh
Electronic Energy -3120.88333383 Eh
One Electron Energy -5021.49961236 Eh
Two Electron Energy 1900.61627853 Eh
Potential Energy -3888.30746331 Eh
Kinetic Energy 1941.97375914 Eh
Virial Ratio 2.00224511
Dispersion correction -0.010550994 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.68354 -15.00268 0.68086
y -1.23411 1.64496 0.41085
z -8.71157 6.98121 -1.73036
μ [Debye] 4.84046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33370417 Eh
Final Single Point Energy -1946.34425517
CPCM Dielectric -0.01531497 Eh
Nuclear Repulsion 1174.54962966 Eh
Dispersion correction -0.010550994 Eh

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