GENERAL INFO

Title: Ethoprophos_CONF163_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383861
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 2.089069
S1 C6 1.833657
S2 P3 2.078923
S2 C7 1.827775
P3 O5 1.486320
P3 O4 1.595458
O4 C12 1.443626
C6 C8 1.517344
C6 H14 1.087987
C6 H15 1.091637
C7 H16 1.092157
C7 H17 1.091452
C7 C9 1.517455
C8 H18 1.093607
C8 H19 1.092329
C8 C10 1.518926
C9 C11 1.520990
C9 H20 1.090982
C9 H21 1.091943
C10 H24 1.090120
C10 H22 1.091425
C10 H23 1.090915
C11 H27 1.091767
C11 H25 1.091208
C11 H26 1.090110
C12 H29 1.089354
C12 H28 1.092922
C12 C13 1.507136
C13 H32 1.090400
C13 H30 1.089852
C13 H31 1.089977

Solvation input

CPCM Dielectric -0.02746933Eh

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 -1604.68003946 Eh
Nuclear Repulsion 1304.52816529 Eh
Electronic Energy -2909.20820475 Eh
One Electron Energy -4802.97531516 Eh
Two Electron Energy 1893.76711041 Eh
Potential Energy -3205.00267534 Eh
Kinetic Energy 1600.32263588 Eh
Virial Ratio 2.00272283
Dispersion correction -0.015049403 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.28546 -0.67760 0.60786
y 15.26393 -14.84472 0.41921
z 5.27773 -3.29202 1.98571
μ [Debye] 5.38493

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68003946 Eh
Final Single Point Energy -1604.69508886
CPCM Dielectric -0.02746933 Eh
Nuclear Repulsion 1304.52816529 Eh
Dispersion correction -0.015049403 Eh

Report data Creative Commons License
This HTML file Creative Commons License