GENERAL INFO

Title: Prothiofos_CONF191_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393926
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 1.719969
Cl2 C18 1.728131
S3 C8 1.831548
S3 P5 2.081597
S4 P5 1.919364
P5 O7 1.591088
P5 O6 1.646875
O6 C11 1.368632
O7 C12 1.446607
C8 H19 1.089024
C8 C9 1.516025
C8 H20 1.091917
C9 H21 1.093390
C9 C10 1.518713
C9 H22 1.092158
C10 H23 1.090162
C10 H24 1.090643
C10 H25 1.091227
C11 C14 1.385574
C11 C13 1.391666
C12 H26 1.091482
C12 C15 1.507097
C12 H27 1.087904
C13 C16 1.385423
C14 H28 1.081253
C14 C17 1.384654
C15 H29 1.090420
C15 H30 1.089794
C15 H31 1.089230
C16 H32 1.081279
C16 C18 1.385036
C17 H33 1.081013
C17 C18 1.384846

Solvation input

CPCM Dielectric -0.01632439Eh

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 -2636.99486165 Eh
Nuclear Repulsion 2176.40515515 Eh
Electronic Energy -4813.40001680 Eh
One Electron Energy -7965.02402116 Eh
Two Electron Energy 3151.62400435 Eh
Potential Energy -5268.01761793 Eh
Kinetic Energy 2631.02275628 Eh
Virial Ratio 2.00226988
Dispersion correction -0.020016201 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.02951 -18.55251 0.47700
y -11.74416 10.96590 -0.77827
z -1.69645 1.24868 -0.44777
μ [Debye] 2.58431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99486165 Eh
Final Single Point Energy -2637.01487785
CPCM Dielectric -0.01632439 Eh
Nuclear Repulsion 2176.40515515 Eh
Dispersion correction -0.020016201 Eh

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