GENERAL INFO

Title: Ethoprophos_CONF1060_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383875
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 2.075080
S1 C6 1.834281
S2 C7 1.830756
S2 P3 2.074073
P3 O5 1.489802
P3 O4 1.598884
O4 C12 1.446733
C6 C8 1.519703
C6 H14 1.089860
C6 H15 1.089035
C7 C9 1.517397
C7 H17 1.091579
C7 H16 1.089562
C8 C10 1.521281
C8 H18 1.092313
C8 H19 1.091758
C9 C11 1.521434
C9 H20 1.092001
C9 H21 1.091551
C10 H24 1.089896
C10 H23 1.090876
C10 H22 1.090721
C11 H26 1.091004
C11 H25 1.090987
C11 H27 1.090010
C12 H28 1.088234
C12 C13 1.508213
C12 H29 1.091923
C13 H32 1.089518
C13 H30 1.089492
C13 H31 1.090176

Solvation input

CPCM Dielectric -0.02446697Eh

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 -1604.68026315 Eh
Nuclear Repulsion 1265.24640104 Eh
Electronic Energy -2869.92666419 Eh
One Electron Energy -4724.94677534 Eh
Two Electron Energy 1855.02011115 Eh
Potential Energy -3204.99970022 Eh
Kinetic Energy 1600.31943707 Eh
Virial Ratio 2.00272497
Dispersion correction -0.012401149 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.64245 -0.32671 0.31573
y 2.85328 -2.96847 -0.11519
z -8.90145 9.37910 0.47764
μ [Debye] 1.48451

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68026315 Eh
Final Single Point Energy -1604.6926643
CPCM Dielectric -0.02446697 Eh
Nuclear Repulsion 1265.24640104 Eh
Dispersion correction -0.012401149 Eh

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