GENERAL INFO

Title: Chlormephos_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385758
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 1.786202
S2 P4 2.094150
S2 C11 1.797369
S3 P4 1.924597
P4 O6 1.592252
P4 O5 1.595880
O5 C7 1.444763
O6 C8 1.444369
C7 H12 1.091870
C7 H13 1.089806
C7 C9 1.506606
C8 H15 1.091261
C8 C10 1.508908
C8 H14 1.088122
C9 H17 1.089999
C9 H18 1.090102
C9 H16 1.090292
C10 H20 1.089782
C10 H21 1.090415
C10 H19 1.090657
C11 H23 1.087770
C11 H22 1.088104

Solvation input

CPCM Dielectric -0.01655997Eh

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 -1946.32612696 Eh
Nuclear Repulsion 1165.93626658 Eh
Electronic Energy -3112.26239354 Eh
One Electron Energy -5004.55888511 Eh
Two Electron Energy 1892.29649157 Eh
Potential Energy -3888.32525118 Eh
Kinetic Energy 1941.99912422 Eh
Virial Ratio 2.00222812
Dispersion correction -0.010086426 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.62552 -16.42589 0.19963
y -14.21656 13.28623 -0.93033
z -1.31397 0.92009 -0.39388
μ [Debye] 2.61756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32612696 Eh
Final Single Point Energy -1946.33621339
CPCM Dielectric -0.01655997 Eh
Nuclear Repulsion 1165.93626658 Eh
Dispersion correction -0.010086426 Eh

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