GENERAL INFO

Title: Ethoprophos_CONF351_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383930
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 1.830332
S1 P3 2.081536
S2 P3 2.079591
S2 C7 1.834136
P3 O5 1.485458
P3 O4 1.599080
O4 C12 1.444601
C6 C8 1.517247
C6 H14 1.090920
C6 H15 1.091847
C7 H17 1.091178
C7 C9 1.517483
C7 H16 1.091411
C8 C10 1.518631
C8 H18 1.094018
C8 H19 1.090832
C9 H20 1.093842
C9 C11 1.518860
C9 H21 1.091469
C10 H22 1.091885
C10 H24 1.090524
C10 H23 1.090977
C11 H26 1.090502
C11 H27 1.091844
C11 H25 1.091313
C12 H29 1.088905
C12 H28 1.091144
C12 C13 1.508247
C13 H31 1.090301
C13 H32 1.091022
C13 H30 1.090136

Solvation input

CPCM Dielectric -0.02044083Eh

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 -1604.69034174 Eh
Nuclear Repulsion 1298.53595857 Eh
Electronic Energy -2903.22630032 Eh
One Electron Energy -4791.08406631 Eh
Two Electron Energy 1887.85776599 Eh
Potential Energy -3205.00307014 Eh
Kinetic Energy 1600.31272840 Eh
Virial Ratio 2.00273547
Dispersion correction -0.014749600 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.27657 -4.14200 1.13457
y 0.84701 -0.07477 0.77224
z 3.15088 -1.99594 1.15495
μ [Debye] 4.55931

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69034174 Eh
Final Single Point Energy -1604.70509134
CPCM Dielectric -0.02044083 Eh
Nuclear Repulsion 1298.53595857 Eh
Dispersion correction -0.014749600 Eh

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