GENERAL INFO

Title: Ethoprophos_CONF810_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383814
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 1.836182
S1 P3 2.073827
S2 C7 1.836309
S2 P3 2.074487
P3 O5 1.487211
P3 O4 1.598550
O4 C12 1.448343
C6 H15 1.088653
C6 C8 1.520015
C6 H14 1.090817
C7 H16 1.090489
C7 C9 1.519445
C7 H17 1.088665
C8 H18 1.092419
C8 H19 1.092663
C8 C10 1.519711
C9 H21 1.093085
C9 C11 1.518847
C9 H20 1.092667
C10 H23 1.090955
C10 H24 1.090015
C10 H22 1.091029
C11 H27 1.090927
C11 H25 1.090088
C11 H26 1.090550
C12 H28 1.087895
C12 C13 1.509173
C12 H29 1.090798
C13 H30 1.089877
C13 H31 1.089644
C13 H32 1.090502

Solvation input

CPCM Dielectric -0.02629652Eh

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 -1604.68017069 Eh
Nuclear Repulsion 1302.13072823 Eh
Electronic Energy -2906.81089892 Eh
One Electron Energy -4798.23070006 Eh
Two Electron Energy 1891.41980114 Eh
Potential Energy -3205.00878155 Eh
Kinetic Energy 1600.32861086 Eh
Virial Ratio 2.00271917
Dispersion correction -0.015076100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.01798 1.96486 -1.05311
y 13.79776 -12.88549 0.91226
z 6.90024 -5.43617 1.46408
μ [Debye] 5.13720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68017069 Eh
Final Single Point Energy -1604.69524679
CPCM Dielectric -0.02629652 Eh
Nuclear Repulsion 1302.13072823 Eh
Dispersion correction -0.015076100 Eh

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