GENERAL INFO

Title: Ethoprophos_CONF543_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384015
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 1.825302
S1 P3 2.090758
S2 C7 1.833102
S2 P3 2.082461
P3 O4 1.604219
P3 O5 1.476610
O4 C12 1.435949
C6 C8 1.519264
C6 H15 1.091885
C6 H14 1.092620
C7 H16 1.091910
C7 H17 1.088740
C7 C9 1.518977
C8 C10 1.522478
C8 H18 1.090157
C8 H19 1.092061
C9 C11 1.518860
C9 H20 1.091106
C9 H21 1.093988
C10 H24 1.091144
C10 H22 1.089794
C10 H23 1.090874
C11 H25 1.090069
C11 H26 1.091447
C11 H27 1.089464
C12 H28 1.090375
C12 H29 1.094147
C12 C13 1.511449
C13 H32 1.089579
C13 H30 1.088614
C13 H31 1.090483

Total SCF energy

Value Units
Total Energy -1604.67158816 Eh
Nuclear Repulsion 1302.24128038 Eh
Electronic Energy -2906.91286854 Eh
One Electron Energy -4797.91087097 Eh
Two Electron Energy 1890.99800243 Eh
Potential Energy -3205.01930554 Eh
Kinetic Energy 1600.34771738 Eh
Virial Ratio 2.00270183
Dispersion correction -0.014672360 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.49887 -7.69531 0.80356
y 6.30328 -5.86818 0.43510
z 3.95004 -3.35185 0.59819
μ [Debye] 2.77609

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.67158816 Eh
Final Single Point Energy -1604.68626052
Nuclear Repulsion 1302.24128038 Eh
Dispersion correction -0.014672360 Eh

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