GENERAL INFO

Title: Chlormephos_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385778
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 1.787042
S2 C11 1.796120
S2 P4 2.106386
S3 P4 1.924024
P4 O5 1.598457
P4 O6 1.596040
O5 C7 1.441017
O6 C8 1.449111
C7 H12 1.089013
C7 H13 1.091964
C7 C9 1.507711
C8 C10 1.505352
C8 H15 1.091082
C8 H14 1.092283
C9 H16 1.090407
C9 H18 1.089817
C9 H17 1.089519
C10 H20 1.089991
C10 H19 1.089706
C10 H21 1.089907
C11 H22 1.087059
C11 H23 1.087428

Solvation input

CPCM Dielectric -0.01545182Eh

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 -1946.32488152 Eh
Nuclear Repulsion 1153.44745261 Eh
Electronic Energy -3099.77233413 Eh
One Electron Energy -4979.43777898 Eh
Two Electron Energy 1879.66544485 Eh
Potential Energy -3888.30619477 Eh
Kinetic Energy 1941.98131324 Eh
Virial Ratio 2.00223667
Dispersion correction -0.009777109 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.30356 -15.33352 0.97004
y -3.13094 3.03309 -0.09784
z -3.85018 3.24247 -0.60770
μ [Debye] 2.92014

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32488152 Eh
Final Single Point Energy -1946.33465863
CPCM Dielectric -0.01545182 Eh
Nuclear Repulsion 1153.44745261 Eh
Dispersion correction -0.009777109 Eh

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