GENERAL INFO

Title: Ethoprophos_CONF1058_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383876
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 P3 2.084213
S1 C6 1.832864
S2 P3 2.075416
S2 C7 1.831977
P3 O4 1.598159
P3 O5 1.488717
O4 C12 1.449780
C6 H15 1.091409
C6 H14 1.089104
C6 C8 1.517232
C7 H16 1.089626
C7 C9 1.520015
C7 H17 1.091147
C8 H18 1.091365
C8 H19 1.091868
C8 C10 1.521815
C9 H20 1.092091
C9 H21 1.092103
C9 C11 1.521218
C10 H24 1.091003
C10 H23 1.090164
C10 H22 1.091103
C11 H27 1.090858
C11 H26 1.089998
C11 H25 1.090847
C12 C13 1.507946
C12 H28 1.088106
C12 H29 1.090605
C13 H30 1.089882
C13 H31 1.090466
C13 H32 1.089926

Solvation input

CPCM Dielectric -0.02308005Eh

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 -1604.67980779 Eh
Nuclear Repulsion 1270.47840013 Eh
Electronic Energy -2875.15820792 Eh
One Electron Energy -4735.25674173 Eh
Two Electron Energy 1860.09853382 Eh
Potential Energy -3204.99801778 Eh
Kinetic Energy 1600.31820999 Eh
Virial Ratio 2.00272546
Dispersion correction -0.012975799 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.62518 1.53982 -0.08536
y 14.53181 -14.04654 0.48527
z -7.87713 8.04805 0.17092
μ [Debye] 1.32562

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.67980779 Eh
Final Single Point Energy -1604.69278359
CPCM Dielectric -0.02308005 Eh
Nuclear Repulsion 1270.47840013 Eh
Dispersion correction -0.012975799 Eh

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