GENERAL INFO

Title: Ethoprophos_CONF391_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383924
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 1.830405
S1 P3 2.086349
S2 C7 1.830313
S2 P3 2.070006
P3 O5 1.484401
P3 O4 1.599641
O4 C12 1.447239
C6 C8 1.517529
C6 H14 1.089848
C6 H15 1.092026
C7 H16 1.091518
C7 H17 1.092336
C7 C9 1.518124
C8 C10 1.522093
C8 H19 1.092348
C8 H18 1.091695
C9 H21 1.090323
C9 H20 1.092064
C9 C11 1.521732
C10 H24 1.091785
C10 H22 1.090612
C10 H23 1.091688
C11 H26 1.091529
C11 H25 1.091631
C11 H27 1.090610
C12 H29 1.091995
C12 H28 1.091681
C12 C13 1.506606
C13 H30 1.090563
C13 H32 1.090989
C13 H31 1.090684

Solvation input

CPCM Dielectric -0.02089835Eh

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 -1604.69222443 Eh
Nuclear Repulsion 1277.57206087 Eh
Electronic Energy -2882.26428531 Eh
One Electron Energy -4749.10835718 Eh
Two Electron Energy 1866.84407187 Eh
Potential Energy -3204.99654412 Eh
Kinetic Energy 1600.30431968 Eh
Virial Ratio 2.00274192
Dispersion correction -0.013212716 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.03396 3.46537 -0.56859
y 2.27290 -2.26760 0.00529
z 8.27714 -6.33381 1.94334
μ [Debye] 5.14667

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69222443 Eh
Final Single Point Energy -1604.70543715
CPCM Dielectric -0.02089835 Eh
Nuclear Repulsion 1277.57206087 Eh
Dispersion correction -0.013212716 Eh

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