GENERAL INFO

Title: Chlormephos_CONF113_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385773
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 1.787571
S2 C11 1.803196
S2 P4 2.093021
S3 P4 1.921574
P4 O6 1.593771
P4 O5 1.595743
O5 C7 1.442613
O6 C8 1.444124
C7 H12 1.091443
C7 H13 1.092129
C7 C9 1.505168
C8 C10 1.507641
C8 H15 1.088255
C8 H14 1.091233
C9 H16 1.089259
C9 H18 1.089432
C9 H17 1.089118
C10 H19 1.090361
C10 H21 1.089897
C10 H20 1.089703
C11 H22 1.086759
C11 H23 1.085613

Solvation input

CPCM Dielectric -0.01747724Eh

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 -1946.32801149 Eh
Nuclear Repulsion 1168.52533861 Eh
Electronic Energy -3114.85335010 Eh
One Electron Energy -5009.24553934 Eh
Two Electron Energy 1894.39218924 Eh
Potential Energy -3888.32151146 Eh
Kinetic Energy 1941.99349998 Eh
Virial Ratio 2.00223199
Dispersion correction -0.010772008 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.72611 -7.81177 -0.08566
y -0.11921 1.05172 0.93251
z -3.30576 2.14848 -1.15729
μ [Debye] 3.78396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32801149 Eh
Final Single Point Energy -1946.3387835
CPCM Dielectric -0.01747724 Eh
Nuclear Repulsion 1168.52533861 Eh
Dispersion correction -0.010772008 Eh

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