GENERAL INFO

Title: Chlormephos_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385756
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 1.785822
S2 P4 2.107233
S2 C11 1.798821
S3 P4 1.921822
P4 O6 1.598987
P4 O5 1.590525
O5 C7 1.445027
O6 C8 1.444672
C7 H12 1.088381
C7 H13 1.090819
C7 C9 1.508305
C8 H14 1.090994
C8 C10 1.508149
C8 H15 1.088111
C9 H18 1.089738
C9 H17 1.088907
C9 H16 1.090384
C10 H21 1.090327
C10 H19 1.089835
C10 H20 1.089910
C11 H22 1.087630
C11 H23 1.087832

Solvation input

CPCM Dielectric -0.01797604Eh

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 -1946.32455763 Eh
Nuclear Repulsion 1176.13119709 Eh
Electronic Energy -3122.45575472 Eh
One Electron Energy -5024.75001882 Eh
Two Electron Energy 1902.29426410 Eh
Potential Energy -3888.30591313 Eh
Kinetic Energy 1941.98135551 Eh
Virial Ratio 2.00223648
Dispersion correction -0.010568825 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.56657 -14.88379 0.68278
y -1.20107 1.66003 0.45896
z -8.77696 6.95301 -1.82394
μ [Debye] 5.08588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32455763 Eh
Final Single Point Energy -1946.33512645
CPCM Dielectric -0.01797604 Eh
Nuclear Repulsion 1176.13119709 Eh
Dispersion correction -0.010568825 Eh

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