GENERAL INFO

Title: Prothiofos_CONF429_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393843
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 1.722068
Cl2 C18 1.728673
S3 C8 1.834263
S3 P5 2.080068
S4 P5 1.919508
P5 O7 1.597293
P5 O6 1.637737
O6 C11 1.360674
O7 C12 1.447926
C8 H19 1.090696
C8 H20 1.089609
C8 C9 1.516535
C9 H22 1.093654
C9 H21 1.091845
C9 C10 1.517761
C10 H23 1.089905
C10 H25 1.089182
C10 H24 1.090817
C11 C13 1.393811
C11 C14 1.387530
C12 H26 1.091152
C12 H27 1.087671
C12 C15 1.509152
C13 C16 1.383831
C14 H28 1.081011
C14 C17 1.385520
C15 H29 1.090271
C15 H31 1.090349
C15 H30 1.089710
C16 H32 1.081181
C16 C18 1.384929
C17 H33 1.080764
C17 C18 1.383652

Solvation input

CPCM Dielectric -0.01773192Eh

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 -2636.99418248 Eh
Nuclear Repulsion 2162.54472411 Eh
Electronic Energy -4799.53890658 Eh
One Electron Energy -7937.07425476 Eh
Two Electron Energy 3137.53534818 Eh
Potential Energy -5267.99677394 Eh
Kinetic Energy 2631.00259147 Eh
Virial Ratio 2.00227730
Dispersion correction -0.019794334 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.22065 -20.18960 0.03105
y -4.09339 3.95010 -0.14330
z -1.58699 0.29382 -1.29317
μ [Debye] 3.30804

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99418248 Eh
Final Single Point Energy -2637.01397681
CPCM Dielectric -0.01773192 Eh
Nuclear Repulsion 2162.54472411 Eh
Dispersion correction -0.019794334 Eh

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