GENERAL INFO

Title: Prothiofos_CONF475_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393828
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 1.720256
Cl2 C18 1.728736
S3 P5 2.075308
S3 C8 1.828074
S4 P5 1.919804
P5 O7 1.592183
P5 O6 1.644544
O6 C11 1.366742
O7 C12 1.450493
C8 C9 1.515343
C8 H20 1.091610
C8 H19 1.089810
C9 H22 1.091937
C9 H21 1.091757
C9 C10 1.521016
C10 H24 1.090053
C10 H25 1.091170
C10 H23 1.091118
C11 C13 1.390516
C11 C14 1.385024
C12 C15 1.505111
C12 H26 1.090092
C12 H27 1.091763
C13 C16 1.384968
C14 H28 1.082096
C14 C17 1.385111
C15 H29 1.089979
C15 H30 1.089796
C15 H31 1.089816
C16 H32 1.081166
C16 C18 1.385426
C17 H33 1.080835
C17 C18 1.385272

Solvation input

CPCM Dielectric -0.01677285Eh

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 -2636.99754539 Eh
Nuclear Repulsion 2140.02640189 Eh
Electronic Energy -4777.02394728 Eh
One Electron Energy -7892.21450967 Eh
Two Electron Energy 3115.19056239 Eh
Potential Energy -5268.02016165 Eh
Kinetic Energy 2631.02261626 Eh
Virial Ratio 2.00227095
Dispersion correction -0.018472254 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.78066 -24.41758 0.36309
y -14.16088 13.50456 -0.65632
z 2.37223 -2.96447 -0.59224
μ [Debye] 2.42916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99754539 Eh
Final Single Point Energy -2637.01601764
CPCM Dielectric -0.01677285 Eh
Nuclear Repulsion 2140.02640189 Eh
Dispersion correction -0.018472254 Eh

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