GENERAL INFO

Title: Ethoprophos_CONF721_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383824
Program: Orca 5.0.4 - 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 2.073784
S1 C6 1.837309
S2 C7 1.836900
S2 P3 2.074002
P3 O5 1.489099
P3 O4 1.603235
O4 C12 1.447268
C6 H15 1.088463
C6 H14 1.091322
C6 C8 1.516815
C7 H17 1.090105
C7 H16 1.091654
C7 C9 1.517393
C8 H18 1.091352
C8 H19 1.093156
C8 C10 1.517217
C9 H20 1.089937
C9 H21 1.093565
C9 C11 1.517629
C10 H22 1.090887
C10 H24 1.089439
C10 H23 1.089911
C11 H27 1.089927
C11 H25 1.090469
C11 H26 1.091376
C12 C13 1.508266
C12 H28 1.092918
C12 H29 1.088924
C13 H30 1.089963
C13 H32 1.089337
C13 H31 1.090275

Solvation input

CPCM Dielectric -0.02688816Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1604.67974765 Eh
Nuclear Repulsion 1314.89624881 Eh
Electronic Energy -2919.57599646 Eh
One Electron Energy -4823.88172764 Eh
Two Electron Energy 1904.30573118 Eh
Potential Energy -3205.01480476 Eh
Kinetic Energy 1600.33505711 Eh
Virial Ratio 2.00271486
Dispersion correction -0.015514732 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.50851 0.05922 -0.44929
y -6.64029 7.12691 0.48662
z 16.40335 -14.37171 2.03165
μ [Debye] 5.43151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.67974765 Eh
Final Single Point Energy -1604.69526238
CPCM Dielectric -0.02688816 Eh
Nuclear Repulsion 1314.89624881 Eh
Dispersion correction -0.015514732 Eh

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