GENERAL INFO

Title: Chlormephos_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385747
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 1.787411
S2 C11 1.795224
S2 P4 2.110209
S3 P4 1.923804
P4 O6 1.595373
P4 O5 1.593880
O5 C7 1.441367
O6 C8 1.445155
C7 H12 1.092309
C7 H13 1.088343
C7 C9 1.508453
C8 C10 1.507576
C8 H14 1.088674
C8 H15 1.091847
C9 H17 1.089891
C9 H16 1.090503
C9 H18 1.088352
C10 H20 1.090016
C10 H21 1.090298
C10 H19 1.089620
C11 H22 1.087387
C11 H23 1.087433

Solvation input

CPCM Dielectric -0.01534232Eh

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 -1946.32362757 Eh
Nuclear Repulsion 1168.90989146 Eh
Electronic Energy -3115.23351903 Eh
One Electron Energy -5010.27331137 Eh
Two Electron Energy 1895.03979235 Eh
Potential Energy -3888.31189161 Eh
Kinetic Energy 1941.98826404 Eh
Virial Ratio 2.00223244
Dispersion correction -0.010505224 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.01145 -13.07892 -0.06747
y -2.08677 2.87936 0.79259
z 0.05309 -0.61244 -0.55936
μ [Debye] 2.47174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32362757 Eh
Final Single Point Energy -1946.33413279
CPCM Dielectric -0.01534232 Eh
Nuclear Repulsion 1168.90989146 Eh
Dispersion correction -0.010505224 Eh

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