GENERAL INFO

Title: Ethoprophos_CONF793_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383816
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 1.832923
S1 P3 2.078675
S2 C7 1.833381
S2 P3 2.071571
P3 O5 1.488132
P3 O4 1.596855
O4 C12 1.448225
C6 C8 1.517331
C6 H14 1.090580
C6 H15 1.091043
C7 H17 1.091013
C7 H16 1.089010
C7 C9 1.519002
C8 C10 1.518114
C8 H18 1.093417
C8 H19 1.090338
C9 H21 1.091148
C9 H20 1.091801
C9 C11 1.521031
C10 H24 1.091170
C10 H23 1.090016
C10 H22 1.090600
C11 H26 1.089551
C11 H25 1.090228
C11 H27 1.090038
C12 H29 1.088138
C12 H28 1.090638
C12 C13 1.508483
C13 H30 1.089717
C13 H31 1.090663
C13 H32 1.089758

Solvation input

CPCM Dielectric -0.02632939Eh

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 -1604.68111473 Eh
Nuclear Repulsion 1288.00881759 Eh
Electronic Energy -2892.68993232 Eh
One Electron Energy -4769.90315181 Eh
Two Electron Energy 1877.21321949 Eh
Potential Energy -3205.01971384 Eh
Kinetic Energy 1600.33859912 Eh
Virial Ratio 2.00271350
Dispersion correction -0.014291505 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.01369 -6.81875 1.19494
y 7.84689 -6.74555 1.10134
z 1.80740 -0.54270 1.26470
μ [Debye] 5.23406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68111473 Eh
Final Single Point Energy -1604.69540623
CPCM Dielectric -0.02632939 Eh
Nuclear Repulsion 1288.00881759 Eh
Dispersion correction -0.014291505 Eh

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