GENERAL INFO

Title: Ethoprophos_CONF351_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383848
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 C6 1.831027
S1 P3 2.078936
S2 P3 2.076514
S2 C7 1.834422
P3 O5 1.488761
P3 O4 1.598274
O4 C12 1.446589
C6 C8 1.516837
C6 H14 1.090647
C6 H15 1.091362
C7 H17 1.090577
C7 C9 1.517106
C7 H16 1.091071
C8 C10 1.518559
C8 H18 1.093424
C8 H19 1.090548
C9 H20 1.093238
C9 C11 1.518892
C9 H21 1.091387
C10 H22 1.091482
C10 H24 1.089971
C10 H23 1.090850
C11 H26 1.090185
C11 H27 1.091734
C11 H25 1.091375
C12 H29 1.088186
C12 H28 1.090772
C12 C13 1.508051
C13 H31 1.090026
C13 H32 1.090592
C13 H30 1.089960

Solvation input

CPCM Dielectric -0.02571314Eh

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 -1604.68118965 Eh
Nuclear Repulsion 1299.81728691 Eh
Electronic Energy -2904.49847656 Eh
One Electron Energy -4793.74532837 Eh
Two Electron Energy 1889.24685181 Eh
Potential Energy -3205.00615323 Eh
Kinetic Energy 1600.32496358 Eh
Virial Ratio 2.00272209
Dispersion correction -0.014784010 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.45924 -4.19792 1.26132
y 0.93922 -0.06850 0.87072
z 2.98574 -1.75286 1.23287
μ [Debye] 4.99969

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68118965 Eh
Final Single Point Energy -1604.69597366
CPCM Dielectric -0.02571314 Eh
Nuclear Repulsion 1299.81728691 Eh
Dispersion correction -0.014784010 Eh

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