GENERAL INFO

Title: Chlormephos_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385750
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 1.786306
S2 P4 2.100773
S2 C11 1.798733
S3 P4 1.923979
P4 O5 1.597378
P4 O6 1.595100
O5 C7 1.442695
O6 C8 1.447953
C7 H13 1.088539
C7 H12 1.090159
C7 C9 1.506214
C8 H15 1.089514
C8 C10 1.507109
C8 H14 1.088221
C9 H16 1.089862
C9 H18 1.090506
C9 H17 1.089165
C10 H19 1.089491
C10 H20 1.090658
C10 H21 1.089561
C11 H23 1.087755
C11 H22 1.087652

Solvation input

CPCM Dielectric -0.01867986Eh

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 -1946.32331505 Eh
Nuclear Repulsion 1178.67005318 Eh
Electronic Energy -3124.99336824 Eh
One Electron Energy -5029.81790801 Eh
Two Electron Energy 1904.82453978 Eh
Potential Energy -3888.31050203 Eh
Kinetic Energy 1941.98718698 Eh
Virial Ratio 2.00223283
Dispersion correction -0.010829752 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.80736 -14.94610 0.86126
y -6.71128 6.68182 -0.02945
z -8.08383 6.61095 -1.47288
μ [Debye] 4.33748

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32331505 Eh
Final Single Point Energy -1946.3341448
CPCM Dielectric -0.01867986 Eh
Nuclear Repulsion 1178.67005318 Eh
Dispersion correction -0.010829752 Eh

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