GENERAL INFO

Title: Ethoprophos_CONF829_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383812
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 2.072700
S1 C6 1.832741
S2 C7 1.837379
S2 P3 2.074412
P3 O5 1.490104
P3 O4 1.599152
O4 C12 1.447116
C6 H14 1.091666
C6 C8 1.517398
C6 H15 1.088550
C7 H16 1.090756
C7 H17 1.090861
C7 C9 1.516327
C8 H19 1.093399
C8 C10 1.518180
C8 H18 1.092201
C9 C11 1.518646
C9 H21 1.090505
C9 H20 1.093580
C10 H23 1.090509
C10 H22 1.089953
C10 H24 1.091403
C11 H27 1.091363
C11 H25 1.090842
C11 H26 1.089952
C12 H28 1.091986
C12 C13 1.508717
C12 H29 1.088291
C13 H32 1.089506
C13 H30 1.090268
C13 H31 1.089613

Solvation input

CPCM Dielectric -0.02404534Eh

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 -1604.67928334 Eh
Nuclear Repulsion 1298.84892544 Eh
Electronic Energy -2903.52820878 Eh
One Electron Energy -4792.31843048 Eh
Two Electron Energy 1888.79022170 Eh
Potential Energy -3205.01033449 Eh
Kinetic Energy 1600.33105115 Eh
Virial Ratio 2.00271708
Dispersion correction -0.013835365 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.78114 1.60471 -0.17643
y -3.88484 3.95709 0.07226
z -7.20656 7.66012 0.45356
μ [Debye] 1.25057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.67928334 Eh
Final Single Point Energy -1604.69311871
CPCM Dielectric -0.02404534 Eh
Nuclear Repulsion 1298.84892544 Eh
Dispersion correction -0.013835365 Eh

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