GENERAL INFO

Title: Parathion_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381690
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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 P2 1.915657
P2 O3 1.626989
P2 O4 1.586807
P2 O5 1.584635
O3 C9 1.358263
O4 C10 1.444322
O5 C11 1.444653
O6 N8 1.209407
O7 N8 1.209279
N8 C14 1.449007
C9 C13 1.391486
C9 C12 1.391242
C10 C17 1.507233
C10 H19 1.088777
C10 H20 1.091883
C11 C18 1.505040
C11 H21 1.091495
C11 H22 1.089991
C12 C15 1.382883
C12 H23 1.080154
C13 H24 1.081661
C13 C16 1.379541
C14 C15 1.386100
C14 C16 1.387916
C15 H25 1.080221
C16 H26 1.080307
C17 H28 1.090063
C17 H27 1.090417
C17 H29 1.090985
C18 H31 1.090182
C18 H32 1.090371
C18 H30 1.090404

Solvation input

CPCM Dielectric -0.02278496Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.04776003 Eh
Nuclear Repulsion 1655.53424425 Eh
Electronic Energy -3215.58200428 Eh
One Electron Energy -5433.20905712 Eh
Two Electron Energy 2217.62705284 Eh
Potential Energy -3115.29823313 Eh
Kinetic Energy 1555.25047310 Eh
Virial Ratio 2.00308458
Dispersion correction -0.014309116 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.40375 24.24461 -3.15914
y -0.81164 0.39428 -0.41736
z 2.75856 -1.93816 0.82040
μ [Debye] 8.36378

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04776003 Eh
Final Single Point Energy -1560.06206915
CPCM Dielectric -0.02278496 Eh
Nuclear Repulsion 1655.53424425 Eh
Dispersion correction -0.014309116 Eh

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