GENERAL INFO

Title: Prothiofos_CONF183_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394232
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 1.720347
Cl2 C18 1.728896
S3 C8 1.826919
S3 P5 2.075156
S4 P5 1.923524
P5 O7 1.590346
P5 O6 1.644261
O6 C11 1.362559
O7 C12 1.446009
C8 H20 1.092296
C8 H19 1.090517
C8 C9 1.516172
C9 H21 1.091788
C9 H22 1.091911
C9 C10 1.521273
C10 H23 1.091406
C10 H24 1.090446
C10 H25 1.091510
C11 C14 1.386669
C11 C13 1.391590
C12 C15 1.508660
C12 H27 1.088489
C12 H26 1.091832
C13 C16 1.385482
C14 C17 1.384598
C14 H28 1.081078
C15 H31 1.090880
C15 H30 1.090176
C15 H29 1.089973
C16 C18 1.384727
C16 H32 1.081291
C17 H33 1.081200
C17 C18 1.385191

Solvation input

CPCM Dielectric -0.01381671Eh

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 -2637.00936122 Eh
Nuclear Repulsion 2173.12577276 Eh
Electronic Energy -4810.13513398 Eh
One Electron Energy -7958.28981961 Eh
Two Electron Energy 3148.15468563 Eh
Potential Energy -5268.02318984 Eh
Kinetic Energy 2631.01382862 Eh
Virial Ratio 2.00227879
Dispersion correction -0.019681347 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.13491 -16.00793 0.12698
y -4.93140 5.02862 0.09723
z 10.93588 -10.61594 0.31994
μ [Debye] 0.90916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.00936122 Eh
Final Single Point Energy -2637.02904257
CPCM Dielectric -0.01381671 Eh
Nuclear Repulsion 2173.12577276 Eh
Dispersion correction -0.019681347 Eh

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