GENERAL INFO

Title: Ethoprophos_CONF750_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383899
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
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
S1 P3 2.084082
S1 C6 1.832387
S2 C7 1.829967
S2 P3 2.071647
P3 O5 1.485936
P3 O4 1.599649
O4 C12 1.448664
C6 C8 1.517324
C6 H14 1.091130
C6 H15 1.091518
C7 H17 1.091786
C7 H16 1.091688
C7 C9 1.517400
C8 C10 1.521238
C8 H19 1.090721
C8 H18 1.092219
C9 H21 1.090437
C9 H20 1.092175
C9 C11 1.521657
C10 H24 1.091497
C10 H22 1.091352
C10 H23 1.090510
C11 H27 1.090583
C11 H26 1.091451
C11 H25 1.091536
C12 H28 1.089129
C12 C13 1.507065
C12 H29 1.093078
C13 H31 1.090878
C13 H32 1.090179
C13 H30 1.089653

Solvation input

CPCM Dielectric -0.01997629Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1604.69200308 Eh
Nuclear Repulsion 1273.88796142 Eh
Electronic Energy -2878.57996450 Eh
One Electron Energy -4741.80658849 Eh
Two Electron Energy 1863.22662399 Eh
Potential Energy -3204.99591361 Eh
Kinetic Energy 1600.30391052 Eh
Virial Ratio 2.00274204
Dispersion correction -0.013029549 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.24439 -0.85253 -0.60813
y 0.54891 -0.05520 0.49372
z 7.12370 -5.40031 1.72339
μ [Debye] 4.81177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69200308 Eh
Final Single Point Energy -1604.70503263
CPCM Dielectric -0.01997629 Eh
Nuclear Repulsion 1273.88796142 Eh
Dispersion correction -0.013029549 Eh

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