GENERAL INFO

Title: Prothiofos_CONF464_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393833
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15Cl2O2PS2
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 C13 1.720072
Cl2 C18 1.728825
S3 P5 2.076021
S3 C8 1.828328
S4 P5 1.919896
P5 O7 1.592994
P5 O6 1.643967
O6 C11 1.367040
O7 C12 1.450734
C8 C9 1.515294
C8 H19 1.089388
C8 H20 1.091588
C9 H22 1.091555
C9 H21 1.091544
C9 C10 1.520716
C10 H24 1.090089
C10 H23 1.090880
C10 H25 1.090977
C11 C13 1.390550
C11 C14 1.385019
C12 H27 1.091861
C12 C15 1.504912
C12 H26 1.090257
C13 C16 1.385130
C14 H28 1.081922
C14 C17 1.385100
C15 H29 1.089460
C15 H30 1.089777
C15 H31 1.089396
C16 H32 1.081113
C16 C18 1.385510
C17 H33 1.080705
C17 C18 1.385246

Solvation input

CPCM Dielectric -0.01671639Eh

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 -2636.99756474 Eh
Nuclear Repulsion 2141.64459050 Eh
Electronic Energy -4778.64215524 Eh
One Electron Energy -7895.45384660 Eh
Two Electron Energy 3116.81169136 Eh
Potential Energy -5268.02261509 Eh
Kinetic Energy 2631.02505035 Eh
Virial Ratio 2.00227003
Dispersion correction -0.018487788 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.53086 -24.18188 0.34898
y -13.78683 13.13604 -0.65079
z 2.05967 -2.66782 -0.60814
μ [Debye] 2.43158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99756474 Eh
Final Single Point Energy -2637.01605253
CPCM Dielectric -0.01671639 Eh
Nuclear Repulsion 2141.6445905 Eh
Dispersion correction -0.018487788 Eh

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