GENERAL INFO

Title: Ethoprophos_CONF490_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384021
Program: Orca 5.0.2 - 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 1.830044
S1 P3 2.088068
S2 C7 1.827768
S2 P3 2.083558
P3 O5 1.475995
P3 O4 1.604539
O4 C12 1.435014
C6 C8 1.518403
C6 H14 1.091251
C6 H15 1.091013
C7 H16 1.091897
C7 H17 1.089857
C7 C9 1.517935
C8 H18 1.092185
C8 H19 1.091037
C8 C10 1.522200
C9 C11 1.522711
C9 H20 1.092435
C9 H21 1.091426
C10 H24 1.091176
C10 H23 1.089671
C10 H22 1.090938
C11 H27 1.091238
C11 H26 1.089430
C11 H25 1.090499
C12 H28 1.090008
C12 H29 1.094091
C12 C13 1.511879
C13 H32 1.090403
C13 H30 1.089439
C13 H31 1.088420

Total SCF energy

Value Units
Total Energy -1604.67194879 Eh
Nuclear Repulsion 1290.41818839 Eh
Electronic Energy -2895.09013718 Eh
One Electron Energy -4774.27727477 Eh
Two Electron Energy 1879.18713759 Eh
Potential Energy -3205.02584215 Eh
Kinetic Energy 1600.35389337 Eh
Virial Ratio 2.00269819
Dispersion correction -0.014066658 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.40340 -3.48135 0.92204
y 10.54447 -10.16046 0.38400
z 1.23260 -0.71460 0.51800
μ [Debye] 2.85988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.67194879 Eh
Final Single Point Energy -1604.68601545
Nuclear Repulsion 1290.41818839 Eh
Dispersion correction -0.014066658 Eh

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