GENERAL INFO

Title: Ethoprophos_CONF866_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383890
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 P3 2.071556
S1 C6 1.836003
S2 P3 2.077837
S2 C7 1.835436
P3 O4 1.601704
P3 O5 1.486953
O4 C12 1.447677
C6 C8 1.517806
C6 H15 1.089106
C6 H14 1.092123
C7 H17 1.091419
C7 C9 1.518243
C7 H16 1.090527
C8 C10 1.518474
C8 H19 1.094021
C8 H18 1.092003
C9 C11 1.519134
C9 H20 1.094412
C9 H21 1.090953
C10 H24 1.091694
C10 H23 1.090162
C10 H22 1.090558
C11 H27 1.091770
C11 H25 1.091346
C11 H26 1.090981
C12 H29 1.089053
C12 H28 1.093402
C12 C13 1.507967
C13 H30 1.090297
C13 H32 1.088931
C13 H31 1.090559

Solvation input

CPCM Dielectric -0.01827658Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1604.69139049 Eh
Nuclear Repulsion 1297.03372462 Eh
Electronic Energy -2901.72511512 Eh
One Electron Energy -4788.45455303 Eh
Two Electron Energy 1886.72943791 Eh
Potential Energy -3205.00277458 Eh
Kinetic Energy 1600.31138409 Eh
Virial Ratio 2.00273697
Dispersion correction -0.014282857 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.90347 0.90657 0.00311
y -8.52539 8.34442 -0.18096
z -7.04763 7.06621 0.01858
μ [Debye] 0.46246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69139049 Eh
Final Single Point Energy -1604.70567335
CPCM Dielectric -0.01827658 Eh
Nuclear Repulsion 1297.03372462 Eh
Dispersion correction -0.014282857 Eh

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