GENERAL INFO

Title: Prothiofos_CONF465_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393832
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 1.720294
Cl2 C18 1.728514
S3 C8 1.835106
S3 P5 2.072227
S4 P5 1.919407
P5 O7 1.591602
P5 O6 1.644026
O6 C11 1.369539
O7 C12 1.451094
C8 H19 1.090244
C8 C9 1.518010
C8 H20 1.089120
C9 H22 1.093550
C9 H21 1.092388
C9 C10 1.518065
C10 H24 1.090829
C10 H23 1.090033
C10 H25 1.090139
C11 C13 1.390714
C11 C14 1.385274
C12 H26 1.089234
C12 H27 1.091705
C12 C15 1.506986
C13 C16 1.385362
C14 H28 1.081628
C14 C17 1.384786
C15 H29 1.090106
C15 H30 1.090402
C15 H31 1.090154
C16 H32 1.081137
C16 C18 1.385122
C17 H33 1.080817
C17 C18 1.385058

Solvation input

CPCM Dielectric -0.01620722Eh

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 -2636.99443397 Eh
Nuclear Repulsion 2153.71239581 Eh
Electronic Energy -4790.70682979 Eh
One Electron Energy -7919.85386140 Eh
Two Electron Energy 3129.14703162 Eh
Potential Energy -5268.01501041 Eh
Kinetic Energy 2631.02057643 Eh
Virial Ratio 2.00227055
Dispersion correction -0.018880459 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.73501 -25.94589 0.78911
y -12.81460 12.09668 -0.71793
z 4.46329 -4.92411 -0.46082
μ [Debye] 2.95381

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99443397 Eh
Final Single Point Energy -2637.01331443
CPCM Dielectric -0.01620722 Eh
Nuclear Repulsion 2153.71239581 Eh
Dispersion correction -0.018880459 Eh

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