GENERAL INFO

Title: Prothiofos_CONF124_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393961
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 1.721924
Cl2 C18 1.728658
S3 C8 1.830412
S3 P5 2.073407
S4 P5 1.919468
P5 O7 1.595101
P5 O6 1.639966
O6 C11 1.362973
O7 C12 1.445876
C8 H19 1.089776
C8 H20 1.091674
C8 C9 1.516052
C9 H22 1.091623
C9 H21 1.093308
C9 C10 1.518532
C10 H24 1.091364
C10 H25 1.090029
C10 H23 1.090671
C11 C13 1.392724
C11 C14 1.387284
C12 H26 1.091145
C12 H27 1.087893
C12 C15 1.508194
C13 C16 1.384004
C14 H28 1.081157
C14 C17 1.385415
C15 H31 1.090258
C15 H30 1.089983
C15 H29 1.089856
C16 C18 1.384734
C16 H32 1.081153
C17 H33 1.080935
C17 C18 1.384545

Solvation input

CPCM Dielectric -0.01787655Eh

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 -2636.99647591 Eh
Nuclear Repulsion 2181.54196760 Eh
Electronic Energy -4818.53844351 Eh
One Electron Energy -7974.88005479 Eh
Two Electron Energy 3156.34161128 Eh
Potential Energy -5268.00359455 Eh
Kinetic Energy 2631.00711864 Eh
Virial Ratio 2.00227645
Dispersion correction -0.020894781 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.39214 -16.57989 -0.18775
y -2.73098 2.61342 -0.11757
z -3.25355 2.00573 -1.24782
μ [Debye] 3.22130

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99647591 Eh
Final Single Point Energy -2637.01737069
CPCM Dielectric -0.01787655 Eh
Nuclear Repulsion 2181.5419676 Eh
Dispersion correction -0.020894781 Eh

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