GENERAL INFO

Title: Chlormephos_CONF110_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385774
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 1.785149
S2 C11 1.805226
S2 P4 2.084677
S3 P4 1.923680
P4 O5 1.598498
P4 O6 1.592774
O5 C7 1.442931
O6 C8 1.451050
C7 C9 1.509434
C7 H12 1.088332
C7 H13 1.091350
C8 H14 1.091753
C8 C10 1.506514
C8 H15 1.088749
C9 H17 1.090078
C9 H16 1.090345
C9 H18 1.088940
C10 H21 1.089406
C10 H20 1.089875
C10 H19 1.090310
C11 H22 1.088213
C11 H23 1.086134

Solvation input

CPCM Dielectric -0.01707858Eh

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 -1946.32487812 Eh
Nuclear Repulsion 1171.07560447 Eh
Electronic Energy -3117.40048258 Eh
One Electron Energy -5014.60522256 Eh
Two Electron Energy 1897.20473997 Eh
Potential Energy -3888.31254495 Eh
Kinetic Energy 1941.98766684 Eh
Virial Ratio 2.00223339
Dispersion correction -0.010722597 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.78445 -11.63305 0.15140
y -2.14954 2.54160 0.39205
z -2.41485 0.95622 -1.45862
μ [Debye] 3.85836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32487812 Eh
Final Single Point Energy -1946.33560071
CPCM Dielectric -0.01707858 Eh
Nuclear Repulsion 1171.07560447 Eh
Dispersion correction -0.010722597 Eh

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