GENERAL INFO

Title: Ethoprophos_CONF1063_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383874
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 2.070937
S1 C6 1.833103
S2 P3 2.088500
S2 C7 1.833055
P3 O4 1.597666
P3 O5 1.489858
O4 C12 1.444577
C6 H14 1.091520
C6 H15 1.091404
C6 C8 1.517252
C7 H17 1.091935
C7 C9 1.516607
C7 H16 1.088337
C8 H19 1.093686
C8 H18 1.090579
C8 C10 1.518772
C9 H21 1.092483
C9 H20 1.093664
C9 C11 1.518427
C10 H24 1.089949
C10 H22 1.090932
C10 H23 1.091528
C11 H27 1.091223
C11 H26 1.090090
C11 H25 1.090912
C12 H28 1.093326
C12 H29 1.088834
C12 C13 1.508647
C13 H31 1.089164
C13 H30 1.090663
C13 H32 1.090159

Solvation input

CPCM Dielectric -0.02384914Eh

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 -1604.68099789 Eh
Nuclear Repulsion 1295.08471954 Eh
Electronic Energy -2899.76571743 Eh
One Electron Energy -4784.45603213 Eh
Two Electron Energy 1884.69031469 Eh
Potential Energy -3205.00271134 Eh
Kinetic Energy 1600.32171345 Eh
Virial Ratio 2.00272401
Dispersion correction -0.014344420 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.12603 5.11688 -1.00916
y 2.38401 -1.66679 0.71722
z -9.83355 10.15541 0.32186
μ [Debye] 3.25151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68099789 Eh
Final Single Point Energy -1604.69534231
CPCM Dielectric -0.02384914 Eh
Nuclear Repulsion 1295.08471954 Eh
Dispersion correction -0.014344420 Eh

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