GENERAL INFO

Title: Ethoprophos_CONF516_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383839
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 2.071316
S1 C6 1.839291
S2 C7 1.835285
S2 P3 2.077335
P3 O5 1.486005
P3 O4 1.596691
O4 C12 1.441776
C6 H15 1.089652
C6 C8 1.519244
C6 H14 1.088725
C7 H17 1.091534
C7 C9 1.517880
C7 H16 1.088772
C8 H18 1.092562
C8 H19 1.092378
C8 C10 1.519477
C9 C11 1.518310
C9 H20 1.093468
C9 H21 1.091949
C10 H24 1.089911
C10 H23 1.090651
C10 H22 1.091227
C11 H25 1.091418
C11 H27 1.090017
C11 H26 1.090638
C12 H29 1.091764
C12 C13 1.506166
C12 H28 1.092601
C13 H32 1.089828
C13 H30 1.090188
C13 H31 1.089927

Solvation input

CPCM Dielectric -0.02751236Eh

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 -1604.68192778 Eh
Nuclear Repulsion 1286.09600313 Eh
Electronic Energy -2890.77793091 Eh
One Electron Energy -4766.26616333 Eh
Two Electron Energy 1875.48823241 Eh
Potential Energy -3205.01261087 Eh
Kinetic Energy 1600.33068308 Eh
Virial Ratio 2.00271897
Dispersion correction -0.013817507 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.97237 3.48236 -0.49001
y -2.00798 2.15733 0.14935
z 2.97662 -1.14503 1.83159
μ [Debye] 4.83420

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68192778 Eh
Final Single Point Energy -1604.69574529
CPCM Dielectric -0.02751236 Eh
Nuclear Repulsion 1286.09600313 Eh
Dispersion correction -0.013817507 Eh

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