GENERAL INFO

Title: Prothiofos_CONF169_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393938
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 1.721990
Cl2 C18 1.728668
S3 P5 2.069236
S3 C8 1.834564
S4 P5 1.920112
P5 O7 1.592204
P5 O6 1.636505
O6 C11 1.363030
O7 C12 1.447656
C8 H19 1.089958
C8 C9 1.517504
C8 H20 1.090618
C9 C10 1.522226
C9 H21 1.091145
C9 H22 1.091845
C10 H24 1.091070
C10 H25 1.091001
C10 H23 1.090059
C11 C13 1.392227
C11 C14 1.386888
C12 H26 1.091250
C12 C15 1.508316
C12 H27 1.087837
C13 C16 1.384307
C14 H28 1.081797
C14 C17 1.385132
C15 H31 1.090156
C15 H29 1.089336
C15 H30 1.089761
C16 C18 1.385016
C16 H32 1.081205
C17 C18 1.384142
C17 H33 1.080769

Solvation input

CPCM Dielectric -0.01651536Eh

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 -2636.99574618 Eh
Nuclear Repulsion 2109.30991850 Eh
Electronic Energy -4746.30566468 Eh
One Electron Energy -7830.73654620 Eh
Two Electron Energy 3084.43088152 Eh
Potential Energy -5268.01088587 Eh
Kinetic Energy 2631.01513969 Eh
Virial Ratio 2.00227312
Dispersion correction -0.017673475 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.90163 -30.59832 1.30331
y -17.86410 17.13052 -0.73358
z 8.11801 -8.15765 -0.03964
μ [Debye] 3.80279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99574618 Eh
Final Single Point Energy -2637.01341965
CPCM Dielectric -0.01651536 Eh
Nuclear Repulsion 2109.3099185 Eh
Dispersion correction -0.017673475 Eh

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