GENERAL INFO

Title: Ethoprophos_CONF702_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383905
Program: Orca 5.0.2 - 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 1.833961
S1 P3 2.077550
S2 C7 1.838659
S2 P3 2.079724
P3 O5 1.483518
P3 O4 1.595353
O4 C12 1.440617
C6 H15 1.091295
C6 C8 1.517445
C6 H14 1.090901
C7 C9 1.520838
C7 H17 1.088217
C7 H16 1.090310
C8 H19 1.090859
C8 C10 1.521241
C8 H18 1.092161
C9 C11 1.519684
C9 H20 1.093119
C9 H21 1.093354
C10 H22 1.091390
C10 H24 1.091196
C10 H23 1.090170
C11 H25 1.090790
C11 H27 1.090476
C11 H26 1.091571
C12 C13 1.508020
C12 H29 1.092545
C12 H28 1.089834
C13 H32 1.090227
C13 H31 1.090056
C13 H30 1.090616

Solvation input

CPCM Dielectric -0.02204953Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1604.68998017 Eh
Nuclear Repulsion 1270.63235392 Eh
Electronic Energy -2875.32233410 Eh
One Electron Energy -4735.27269523 Eh
Two Electron Energy 1859.95036114 Eh
Potential Energy -3205.00151876 Eh
Kinetic Energy 1600.31153858 Eh
Virial Ratio 2.00273599
Dispersion correction -0.012443833 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.39039 2.55053 -0.83986
y 6.40586 -6.32598 0.07988
z 4.04095 -2.44215 1.59879
μ [Debye] 4.59488

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68998017 Eh
Final Single Point Energy -1604.70242401
CPCM Dielectric -0.02204953 Eh
Nuclear Repulsion 1270.63235392 Eh
Dispersion correction -0.012443833 Eh

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