GENERAL INFO

Title: Ethoprophos_CONF369_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383845
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 C6 1.832583
S1 P3 2.080731
S2 P3 2.071404
S2 C7 1.831269
P3 O5 1.487800
P3 O4 1.596978
O4 C12 1.449677
C6 C8 1.517678
C6 H14 1.088863
C6 H15 1.091277
C7 C9 1.517614
C7 H17 1.091750
C7 H16 1.090904
C8 H18 1.093520
C8 H19 1.091733
C8 C10 1.518140
C9 H20 1.091901
C9 C11 1.522343
C9 H21 1.090275
C10 H24 1.090094
C10 H22 1.091548
C10 H23 1.090978
C11 H27 1.091167
C11 H26 1.090176
C11 H25 1.091281
C12 C13 1.506073
C12 H28 1.090892
C12 H29 1.091539
C13 H30 1.090111
C13 H32 1.089814
C13 H31 1.090252

Solvation input

CPCM Dielectric -0.02638066Eh

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 -1604.68207722 Eh
Nuclear Repulsion 1298.08506820 Eh
Electronic Energy -2902.76714541 Eh
One Electron Energy -4790.18052651 Eh
Two Electron Energy 1887.41338110 Eh
Potential Energy -3205.00239060 Eh
Kinetic Energy 1600.32031338 Eh
Virial Ratio 2.00272556
Dispersion correction -0.014262282 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.57052 6.16013 -0.41039
y 4.16382 -4.04887 0.11495
z 11.59887 -9.41019 2.18868
μ [Debye] 5.66767

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68207722 Eh
Final Single Point Energy -1604.6963395
CPCM Dielectric -0.02638066 Eh
Nuclear Repulsion 1298.0850682 Eh
Dispersion correction -0.014262282 Eh

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