GENERAL INFO

Title: Ethoprophos_CONF1036_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383959
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 C6 1.835239
S1 P3 2.076504
S2 C7 1.833889
S2 P3 2.082161
P3 O5 1.486811
P3 O4 1.598505
O4 C12 1.444325
C6 C8 1.518507
C6 H15 1.092352
C6 H14 1.090323
C7 C9 1.517382
C7 H16 1.092110
C7 H17 1.088665
C8 C10 1.522136
C8 H19 1.092136
C8 H18 1.090736
C9 H20 1.092769
C9 H21 1.094249
C9 C11 1.518684
C10 H24 1.090740
C10 H23 1.091506
C10 H22 1.091731
C11 H27 1.090637
C11 H25 1.090862
C11 H26 1.092106
C12 H28 1.092621
C12 H29 1.089182
C12 C13 1.509837
C13 H32 1.090498
C13 H31 1.089168
C13 H30 1.091005

Solvation input

CPCM Dielectric -0.01943957Eh

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 -1604.68884321 Eh
Nuclear Repulsion 1289.76921850 Eh
Electronic Energy -2894.45806171 Eh
One Electron Energy -4773.99417437 Eh
Two Electron Energy 1879.53611266 Eh
Potential Energy -3204.98740069 Eh
Kinetic Energy 1600.29855748 Eh
Virial Ratio 2.00274342
Dispersion correction -0.013618883 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.00062 -6.01764 -0.01702
y 2.20030 -2.82603 -0.62573
z -7.20018 7.57562 0.37544
μ [Debye] 1.85531

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68884321 Eh
Final Single Point Energy -1604.70246209
CPCM Dielectric -0.01943957 Eh
Nuclear Repulsion 1289.7692185 Eh
Dispersion correction -0.013618883 Eh

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