GENERAL INFO

Title: Ethoprophos_CONF276_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383933
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 2.075103
S1 C6 1.835760
S2 C7 1.830056
S2 P3 2.084035
P3 O5 1.482934
P3 O4 1.596063
O4 C12 1.440805
C6 C8 1.520127
C6 H15 1.090108
C6 H14 1.089842
C7 C9 1.517778
C7 H16 1.089750
C7 H17 1.092112
C8 C10 1.521418
C8 H18 1.092735
C8 H19 1.092174
C9 C11 1.522006
C9 H21 1.092157
C9 H20 1.092145
C10 H22 1.091211
C10 H24 1.090386
C10 H23 1.091284
C11 H27 1.091382
C11 H26 1.090475
C11 H25 1.091487
C12 H28 1.090121
C12 H29 1.092432
C12 C13 1.507526
C13 H30 1.090197
C13 H31 1.090515
C13 H32 1.090625

Solvation input

CPCM Dielectric -0.02182329Eh

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 -1604.69132461 Eh
Nuclear Repulsion 1265.02025216 Eh
Electronic Energy -2869.71157676 Eh
One Electron Energy -4723.98574283 Eh
Two Electron Energy 1854.27416607 Eh
Potential Energy -3204.99831781 Eh
Kinetic Energy 1600.30699320 Eh
Virial Ratio 2.00273968
Dispersion correction -0.012558944 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.29022 1.09174 -0.19848
y 4.59648 -4.62342 -0.02694
z 2.83558 -1.03114 1.80445
μ [Debye] 4.61471

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69132461 Eh
Final Single Point Energy -1604.70388355
CPCM Dielectric -0.02182329 Eh
Nuclear Repulsion 1265.02025216 Eh
Dispersion correction -0.012558944 Eh

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