GENERAL INFO

Title: Ethoprophos_CONF1090_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384038
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 1.828064
S1 P3 2.101181
S2 P3 2.073175
S2 C7 1.826813
P3 O5 1.479688
P3 O4 1.601975
O4 C12 1.432480
C6 C8 1.518215
C6 H15 1.092239
C6 H14 1.089523
C7 H17 1.091845
C7 H16 1.090401
C7 C9 1.521416
C8 C10 1.522627
C8 H19 1.092512
C8 H18 1.090478
C9 H21 1.092296
C9 C11 1.522393
C9 H20 1.092233
C10 H23 1.091192
C10 H24 1.089786
C10 H22 1.090612
C11 H27 1.090797
C11 H25 1.090655
C11 H26 1.089699
C12 H28 1.091990
C12 H29 1.089272
C12 C13 1.513718
C13 H32 1.089164
C13 H31 1.089882
C13 H30 1.090630

Total SCF energy

Value Units
Total Energy -1604.67049418 Eh
Nuclear Repulsion 1277.19672045 Eh
Electronic Energy -2881.86721463 Eh
One Electron Energy -4747.91889757 Eh
Two Electron Energy 1866.05168294 Eh
Potential Energy -3205.01692224 Eh
Kinetic Energy 1600.34642806 Eh
Virial Ratio 2.00270196
Dispersion correction -0.013557980 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.02528 -9.56778 0.45750
y 14.25977 -14.03197 0.22780
z -2.70847 2.99262 0.28415
μ [Debye] 1.48633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.67049418 Eh
Final Single Point Energy -1604.68405216
Nuclear Repulsion 1277.19672045 Eh
Dispersion correction -0.013557980 Eh

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