GENERAL INFO

Title: Ethoprophos_CONF436_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383920
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 2.078704
S1 C6 1.831866
S2 P3 2.076053
S2 C7 1.835164
P3 O4 1.600767
P3 O5 1.487012
O4 C12 1.445753
C6 C8 1.517613
C6 H15 1.089704
C6 H14 1.092056
C7 H16 1.091022
C7 H17 1.091463
C7 C9 1.517587
C8 C10 1.521542
C8 H19 1.091958
C8 H18 1.091990
C9 H21 1.090678
C9 H20 1.094052
C9 C11 1.518577
C10 H22 1.091535
C10 H23 1.091469
C10 H24 1.090483
C11 H26 1.090613
C11 H25 1.091359
C11 H27 1.092031
C12 H28 1.088828
C12 H29 1.091215
C12 C13 1.508838
C13 H31 1.090266
C13 H30 1.091035
C13 H32 1.090395

Solvation input

CPCM Dielectric -0.01838352Eh

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 -1604.69118853 Eh
Nuclear Repulsion 1287.30065646 Eh
Electronic Energy -2891.99184498 Eh
One Electron Energy -4768.93692948 Eh
Two Electron Energy 1876.94508450 Eh
Potential Energy -3205.00358012 Eh
Kinetic Energy 1600.31239160 Eh
Virial Ratio 2.00273621
Dispersion correction -0.013650607 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.13963 0.05473 0.19436
y -1.38792 1.38398 -0.00395
z -11.59704 11.60378 0.00674
μ [Debye] 0.49441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69118853 Eh
Final Single Point Energy -1604.70483913
CPCM Dielectric -0.01838352 Eh
Nuclear Repulsion 1287.30065646 Eh
Dispersion correction -0.013650607 Eh

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