GENERAL INFO

Title: Ethoprophos_CONF147_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383864
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 P3 2.082268
S1 C6 1.835389
S2 C7 1.837256
S2 P3 2.078613
P3 O4 1.600345
P3 O5 1.489025
O4 C12 1.446168
C6 H15 1.091366
C6 H14 1.088667
C6 C8 1.517502
C7 H17 1.090957
C7 C9 1.517038
C7 H16 1.089480
C8 H18 1.093176
C8 H19 1.091282
C8 C10 1.517725
C9 H21 1.091002
C9 C11 1.518200
C9 H20 1.093637
C10 H22 1.090024
C10 H23 1.091363
C10 H24 1.089971
C11 H27 1.089853
C11 H25 1.091650
C11 H26 1.091176
C12 H28 1.087726
C12 C13 1.508465
C12 H29 1.090668
C13 H30 1.090058
C13 H31 1.088840
C13 H32 1.089991

Solvation input

CPCM Dielectric -0.02499341Eh

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 -1604.67804406 Eh
Nuclear Repulsion 1317.69776089 Eh
Electronic Energy -2922.37580495 Eh
One Electron Energy -4829.54367214 Eh
Two Electron Energy 1907.16786718 Eh
Potential Energy -3205.00626723 Eh
Kinetic Energy 1600.32822317 Eh
Virial Ratio 2.00271808
Dispersion correction -0.015913728 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.06724 4.95805 -1.10919
y 12.72137 -12.30310 0.41827
z 3.05155 -1.77349 1.27805
μ [Debye] 4.43081

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.67804406 Eh
Final Single Point Energy -1604.69395779
CPCM Dielectric -0.02499341 Eh
Nuclear Repulsion 1317.69776089 Eh
Dispersion correction -0.015913728 Eh

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