GENERAL INFO

Title: Prothiofos_CONF443_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393837
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 1.721210
Cl2 C18 1.728338
S3 P5 2.069410
S3 C8 1.828571
S4 P5 1.923575
P5 O6 1.639459
P5 O7 1.590378
O6 C11 1.369129
O7 C12 1.446430
C8 H19 1.091795
C8 C9 1.517070
C8 H20 1.090495
C9 C10 1.521370
C9 H21 1.091498
C9 H22 1.092481
C10 H25 1.091056
C10 H24 1.090025
C10 H23 1.091083
C11 C14 1.385586
C11 C13 1.391108
C12 H26 1.090210
C12 H27 1.091077
C12 C15 1.505750
C13 C16 1.385103
C14 H28 1.081012
C14 C17 1.384995
C15 H30 1.090289
C15 H31 1.089945
C15 H29 1.089910
C16 C18 1.385172
C16 H32 1.081196
C17 H33 1.080900
C17 C18 1.385069

Solvation input

CPCM Dielectric -0.01647716Eh

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 -2636.99719162 Eh
Nuclear Repulsion 2113.42293566 Eh
Electronic Energy -4750.42012729 Eh
One Electron Energy -7839.27595913 Eh
Two Electron Energy 3088.85583184 Eh
Potential Energy -5268.01643698 Eh
Kinetic Energy 2631.01924535 Eh
Virial Ratio 2.00227210
Dispersion correction -0.016808924 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.71849 -41.55811 1.16038
y -9.48656 9.46030 -0.02627
z 10.35143 -10.05241 0.29902
μ [Debye] 3.04653

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99719162 Eh
Final Single Point Energy -2637.01400055
CPCM Dielectric -0.01647716 Eh
Nuclear Repulsion 2113.42293566 Eh
Dispersion correction -0.016808924 Eh

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