GENERAL INFO

Title: Ethoprophos_CONF1022_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383882
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 C6 1.834691
S1 P3 2.074971
S2 C7 1.839648
S2 P3 2.068919
P3 O5 1.489070
P3 O4 1.599329
O4 C12 1.447775
C6 C8 1.517407
C6 H14 1.090762
C6 H15 1.091257
C7 H17 1.089337
C7 H16 1.089028
C7 C9 1.520025
C8 C10 1.521157
C8 H18 1.091803
C8 H19 1.090419
C9 C11 1.519939
C9 H20 1.092761
C9 H21 1.092350
C10 H22 1.091065
C10 H24 1.089991
C10 H23 1.091103
C11 H25 1.089909
C11 H27 1.090619
C11 H26 1.091320
C12 H28 1.090652
C12 H29 1.088342
C12 C13 1.508253
C13 H31 1.089791
C13 H30 1.089940
C13 H32 1.090427

Solvation input

CPCM Dielectric -0.02349303Eh

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 -1604.68062336 Eh
Nuclear Repulsion 1270.50143347 Eh
Electronic Energy -2875.18205682 Eh
One Electron Energy -4735.47133548 Eh
Two Electron Energy 1860.28927866 Eh
Potential Energy -3205.00535722 Eh
Kinetic Energy 1600.32473386 Eh
Virial Ratio 2.00272188
Dispersion correction -0.012643137 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.73551 -3.06849 -0.33298
y 8.77179 -8.83236 -0.06056
z -7.47941 7.55759 0.07818
μ [Debye] 0.88290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68062336 Eh
Final Single Point Energy -1604.69326649
CPCM Dielectric -0.02349303 Eh
Nuclear Repulsion 1270.50143347 Eh
Dispersion correction -0.012643137 Eh

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