GENERAL INFO

Title: Chlormephos_CONF121_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385771
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 1.784981
S2 C11 1.804892
S2 P4 2.092888
S3 P4 1.920439
P4 O5 1.590967
P4 O6 1.598229
O5 C7 1.442651
O6 C8 1.442943
C7 C9 1.507602
C7 H12 1.088320
C7 H13 1.091102
C8 H14 1.092218
C8 C10 1.505758
C8 H15 1.092200
C9 H18 1.089081
C9 H17 1.090050
C9 H16 1.090288
C10 H19 1.089650
C10 H21 1.089784
C10 H20 1.089982
C11 H22 1.087844
C11 H23 1.086689

Solvation input

CPCM Dielectric -0.01896840Eh

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 -1946.32753035 Eh
Nuclear Repulsion 1166.09910042 Eh
Electronic Energy -3112.42663077 Eh
One Electron Energy -5004.39931397 Eh
Two Electron Energy 1891.97268320 Eh
Potential Energy -3888.31724406 Eh
Kinetic Energy 1941.98971371 Eh
Virial Ratio 2.00223370
Dispersion correction -0.010591337 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.62815 -8.76345 -0.13530
y 1.18876 0.03345 1.22221
z -2.80036 1.97266 -0.82770
μ [Debye] 3.76769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32753035 Eh
Final Single Point Energy -1946.33812169
CPCM Dielectric -0.0189684 Eh
Nuclear Repulsion 1166.09910042 Eh
Dispersion correction -0.010591337 Eh

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