GENERAL INFO

Title: Ethoprophos_CONF1028_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383961
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 2.076131
S1 C6 1.839535
S2 P3 2.073876
S2 C7 1.836437
P3 O5 1.486940
P3 O4 1.601030
O4 C12 1.444927
C6 H15 1.088984
C6 H14 1.090146
C6 C8 1.519394
C7 H17 1.091073
C7 C9 1.517107
C7 H16 1.091440
C8 H19 1.093366
C8 C10 1.519497
C8 H18 1.092436
C9 H20 1.092426
C9 C11 1.521665
C9 H21 1.090794
C10 H23 1.090409
C10 H22 1.091617
C10 H24 1.091625
C11 H26 1.091532
C11 H27 1.090562
C11 H25 1.091569
C12 H28 1.090996
C12 H29 1.089273
C12 C13 1.508399
C13 H31 1.090379
C13 H30 1.090184
C13 H32 1.090873

Solvation input

CPCM Dielectric -0.01905097Eh

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 -1604.69070285 Eh
Nuclear Repulsion 1266.57288203 Eh
Electronic Energy -2871.26358488 Eh
One Electron Energy -4727.45504070 Eh
Two Electron Energy 1856.19145582 Eh
Potential Energy -3204.99465835 Eh
Kinetic Energy 1600.30395550 Eh
Virial Ratio 2.00274120
Dispersion correction -0.012530290 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.91297 -0.98677 -0.07379
y 4.04512 -4.02809 0.01702
z -7.23147 7.34927 0.11780
μ [Debye] 0.35595

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69070285 Eh
Final Single Point Energy -1604.70323314
CPCM Dielectric -0.01905097 Eh
Nuclear Repulsion 1266.57288203 Eh
Dispersion correction -0.012530290 Eh

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