GENERAL INFO

Title: Chlormephos_CONF90_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385740
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 1.783564
S2 P4 2.099775
S2 C11 1.799254
S3 P4 1.921464
P4 O6 1.599607
P4 O5 1.596974
O5 C7 1.449509
O6 C8 1.444115
C7 H13 1.090786
C7 H12 1.091517
C7 C9 1.505422
C8 C10 1.508799
C8 H14 1.088238
C8 H15 1.091353
C9 H16 1.090126
C9 H18 1.089890
C9 H17 1.089704
C10 H21 1.090010
C10 H19 1.090287
C10 H20 1.090293
C11 H23 1.087741
C11 H22 1.087789

Solvation input

CPCM Dielectric -0.01953217Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1946.32547483 Eh
Nuclear Repulsion 1165.61886206 Eh
Electronic Energy -3111.94433689 Eh
One Electron Energy -5003.70503400 Eh
Two Electron Energy 1891.76069712 Eh
Potential Energy -3888.30431731 Eh
Kinetic Energy 1941.97884248 Eh
Virial Ratio 2.00223825
Dispersion correction -0.010371138 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.81780 -17.30944 0.50836
y -12.69515 12.00406 -0.69109
z -5.64173 4.08916 -1.55257
μ [Debye] 4.50874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32547483 Eh
Final Single Point Energy -1946.33584596
CPCM Dielectric -0.01953217 Eh
Nuclear Repulsion 1165.61886206 Eh
Dispersion correction -0.010371138 Eh

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