GENERAL INFO

Title: Prothiofos_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393932
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 1.721956
Cl2 C18 1.729730
S3 C8 1.828927
S3 P5 2.067787
S4 P5 1.920064
P5 O6 1.634374
P5 O7 1.598120
O6 C11 1.364065
O7 C12 1.447907
C8 C9 1.515867
C8 H20 1.091989
C8 H19 1.090506
C9 H22 1.091377
C9 C10 1.520618
C9 H21 1.091115
C10 H24 1.091019
C10 H25 1.091154
C10 H23 1.090105
C11 C14 1.387017
C11 C13 1.391748
C12 C15 1.507205
C12 H27 1.091073
C12 H26 1.088188
C13 C16 1.385080
C14 C17 1.385193
C14 H28 1.081262
C15 H31 1.089659
C15 H30 1.090415
C15 H29 1.089760
C16 H32 1.081130
C16 C18 1.384249
C17 H33 1.080890
C17 C18 1.384577

Solvation input

CPCM Dielectric -0.01691280Eh

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 -2636.99716206 Eh
Nuclear Repulsion 2125.02732803 Eh
Electronic Energy -4762.02449009 Eh
One Electron Energy -7862.26374510 Eh
Two Electron Energy 3100.23925501 Eh
Potential Energy -5268.01257192 Eh
Kinetic Energy 2631.01540986 Eh
Virial Ratio 2.00227355
Dispersion correction -0.018189054 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.60213 -30.41859 1.18354
y -4.74336 5.31605 0.57269
z 7.36887 -7.23874 0.13013
μ [Debye] 3.35833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99716206 Eh
Final Single Point Energy -2637.01535112
CPCM Dielectric -0.0169128 Eh
Nuclear Repulsion 2125.02732803 Eh
Dispersion correction -0.018189054 Eh

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