GENERAL INFO

Title: Chlormephos_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385741
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 1.786103
S2 C11 1.799071
S2 P4 2.106551
S3 P4 1.921249
P4 O5 1.597798
P4 O6 1.593480
O5 C7 1.443295
O6 C8 1.448309
C7 H12 1.090670
C7 H13 1.088574
C7 C9 1.507372
C8 C10 1.505580
C8 H15 1.092212
C8 H14 1.090667
C9 H16 1.090556
C9 H18 1.090092
C9 H17 1.089894
C10 H19 1.089575
C10 H21 1.089820
C10 H20 1.089597
C11 H22 1.087332
C11 H23 1.087707

Solvation input

CPCM Dielectric -0.01789188Eh

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 -1946.32425148 Eh
Nuclear Repulsion 1165.34179991 Eh
Electronic Energy -3111.66605139 Eh
One Electron Energy -5003.20355713 Eh
Two Electron Energy 1891.53750574 Eh
Potential Energy -3888.30284258 Eh
Kinetic Energy 1941.97859110 Eh
Virial Ratio 2.00223775
Dispersion correction -0.009830632 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.24988 -17.73616 0.51372
y -5.62830 5.86777 0.23947
z -5.56801 4.10513 -1.46288
μ [Debye] 3.98768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32425148 Eh
Final Single Point Energy -1946.33408211
CPCM Dielectric -0.01789188 Eh
Nuclear Repulsion 1165.34179991 Eh
Dispersion correction -0.009830632 Eh

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