GENERAL INFO

Title: Ethoprophos_CONF610_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384007
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 1.833368
S1 P3 2.086307
S2 C7 1.833316
S2 P3 2.090298
P3 O5 1.477075
P3 O4 1.606705
O4 C12 1.435202
C6 C8 1.518410
C6 H14 1.090033
C6 H15 1.090423
C7 C9 1.520334
C7 H17 1.091506
C7 H16 1.090235
C8 H19 1.094487
C8 H18 1.092686
C8 C10 1.518636
C9 H21 1.091208
C9 H20 1.094213
C9 C11 1.519850
C10 H22 1.089626
C10 H24 1.089710
C10 H23 1.090624
C11 H26 1.089641
C11 H25 1.090689
C11 H27 1.091512
C12 C13 1.512138
C12 H28 1.094406
C12 H29 1.090390
C13 H31 1.088765
C13 H32 1.089618
C13 H30 1.090645

Total SCF energy

Value Units
Total Energy -1604.66942349 Eh
Nuclear Repulsion 1311.51864173 Eh
Electronic Energy -2916.18806523 Eh
One Electron Energy -4816.60441125 Eh
Two Electron Energy 1900.41634603 Eh
Potential Energy -3205.01813136 Eh
Kinetic Energy 1600.34870787 Eh
Virial Ratio 2.00269986
Dispersion correction -0.015141500 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.59434 1.98974 -0.60460
y 9.95361 -9.72635 0.22726
z 1.20675 -0.40729 0.79945
μ [Debye] 2.61238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.66942349 Eh
Final Single Point Energy -1604.68456499
Nuclear Repulsion 1311.51864173 Eh
Dispersion correction -0.015141500 Eh

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