GENERAL INFO

Title: Prothiofos_CONF364_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394153
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 1.720523
Cl2 C18 1.729013
S3 P5 2.069448
S3 C8 1.825952
S4 P5 1.923031
P5 O7 1.589430
P5 O6 1.646324
O6 C11 1.362778
O7 C12 1.449710
C8 C9 1.516560
C8 H20 1.092407
C8 H19 1.090458
C9 H21 1.092209
C9 H22 1.091731
C9 C10 1.521280
C10 H25 1.090606
C10 H24 1.091313
C10 H23 1.091466
C11 C14 1.386560
C11 C13 1.391978
C12 H26 1.088944
C12 H27 1.091887
C12 C15 1.506242
C13 C16 1.385691
C14 C17 1.384732
C14 H28 1.080985
C15 H30 1.089971
C15 H31 1.091005
C15 H29 1.089585
C16 C18 1.384826
C16 H32 1.081359
C17 H33 1.081061
C17 C18 1.385145

Solvation input

CPCM Dielectric -0.01435838Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2637.00951405 Eh
Nuclear Repulsion 2161.04656830 Eh
Electronic Energy -4798.05608235 Eh
One Electron Energy -7934.10162242 Eh
Two Electron Energy 3136.04554007 Eh
Potential Energy -5268.02438426 Eh
Kinetic Energy 2631.01487020 Eh
Virial Ratio 2.00227845
Dispersion correction -0.019167100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.00939 -19.98418 0.02521
y -4.52373 4.84377 0.32004
z 11.35124 -11.19007 0.16116
μ [Debye] 0.91305

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.00951405 Eh
Final Single Point Energy -2637.02868115
CPCM Dielectric -0.01435838 Eh
Nuclear Repulsion 2161.0465683 Eh
Dispersion correction -0.019167100 Eh

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