GENERAL INFO

Title: Prothiofos_CONF438_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393840
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 1.719565
Cl2 C18 1.728014
S3 P5 2.077981
S3 C8 1.829065
S4 P5 1.917581
P5 O6 1.632612
P5 O7 1.596174
O6 C11 1.373130
O7 C12 1.443828
C8 C9 1.516002
C8 H20 1.091855
C8 H19 1.090274
C9 C10 1.522456
C9 H21 1.091453
C9 H22 1.090956
C10 H25 1.091083
C10 H23 1.090061
C10 H24 1.091180
C11 C13 1.390569
C11 C14 1.387084
C12 H26 1.092084
C12 H27 1.091206
C12 C15 1.506046
C13 C16 1.386092
C14 C17 1.384048
C14 H28 1.080840
C15 H31 1.089733
C15 H30 1.089781
C15 H29 1.089886
C16 C18 1.384124
C16 H32 1.081148
C17 C18 1.385467
C17 H33 1.080940

Solvation input

CPCM Dielectric -0.01734414Eh

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 -2636.99692004 Eh
Nuclear Repulsion 2134.40926112 Eh
Electronic Energy -4771.40618116 Eh
One Electron Energy -7880.91672176 Eh
Two Electron Energy 3109.51054060 Eh
Potential Energy -5268.00253475 Eh
Kinetic Energy 2631.00561471 Eh
Virial Ratio 2.00227719
Dispersion correction -0.017905372 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.69400 -29.19737 0.49664
y -2.27166 2.84459 0.57293
z -0.87382 -0.58212 -1.45594
μ [Debye] 4.17246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99692004 Eh
Final Single Point Energy -2637.01482541
CPCM Dielectric -0.01734414 Eh
Nuclear Repulsion 2134.40926112 Eh
Dispersion correction -0.017905372 Eh

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