GENERAL INFO

Title: Ethoprophos_CONF354_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383847
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 1.833026
S1 P3 2.068783
S2 C7 1.831191
S2 P3 2.080360
P3 O5 1.487844
P3 O4 1.597941
O4 C12 1.449658
C6 C8 1.516761
C6 H15 1.091003
C6 H14 1.090983
C7 H16 1.091366
C7 H17 1.088520
C7 C9 1.517468
C8 H18 1.093285
C8 C10 1.518557
C8 H19 1.090365
C9 H20 1.091439
C9 H21 1.092905
C9 C11 1.517552
C10 H24 1.091462
C10 H22 1.090581
C10 H23 1.089690
C11 H27 1.089628
C11 H25 1.089914
C11 H26 1.090731
C12 H29 1.090475
C12 H28 1.091202
C12 C13 1.505112
C13 H32 1.089623
C13 H31 1.089918
C13 H30 1.089449

Solvation input

CPCM Dielectric -0.02655782Eh

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 -1604.68163356 Eh
Nuclear Repulsion 1304.12064607 Eh
Electronic Energy -2908.80227963 Eh
One Electron Energy -4802.33920108 Eh
Two Electron Energy 1893.53692146 Eh
Potential Energy -3205.02698246 Eh
Kinetic Energy 1600.34534890 Eh
Virial Ratio 2.00270959
Dispersion correction -0.014456053 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.46943 -6.46325 0.00618
y 4.04553 -3.61035 0.43519
z 8.50420 -6.27850 2.22570
μ [Debye] 5.76443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68163356 Eh
Final Single Point Energy -1604.69608961
CPCM Dielectric -0.02655782 Eh
Nuclear Repulsion 1304.12064607 Eh
Dispersion correction -0.014456053 Eh

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