GENERAL INFO

Title: Parathion_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381661
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 1.917012
P2 O4 1.587373
P2 O5 1.587322
P2 O3 1.626458
O3 C9 1.370009
O4 C10 1.443200
O5 C11 1.445268
O6 N8 1.208832
O7 N8 1.208671
N8 C14 1.452408
C9 C13 1.387793
C9 C12 1.388275
C10 H19 1.091636
C10 C17 1.507833
C10 H20 1.088598
C11 H21 1.089047
C11 C18 1.506131
C11 H22 1.091556
C12 C15 1.382774
C12 H23 1.081159
C13 H24 1.081298
C13 C16 1.382206
C14 C16 1.387305
C14 C15 1.387173
C15 H25 1.080278
C16 H26 1.080202
C17 H29 1.090694
C17 H27 1.089940
C17 H28 1.090389
C18 H30 1.089616
C18 H32 1.090667
C18 H31 1.090270

Solvation input

CPCM Dielectric -0.02232995Eh

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 -1560.04746232 Eh
Nuclear Repulsion 1680.97192628 Eh
Electronic Energy -3241.01938860 Eh
One Electron Energy -5484.29379488 Eh
Two Electron Energy 2243.27440628 Eh
Potential Energy -3115.29673122 Eh
Kinetic Energy 1555.24926890 Eh
Virial Ratio 2.00308516
Dispersion correction -0.015026703 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.38796 14.58902 -2.79894
y -0.30464 0.40602 0.10138
z 0.84086 0.04985 0.89071
μ [Debye] 7.47034

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04746232 Eh
Final Single Point Energy -1560.06248903
CPCM Dielectric -0.02232995 Eh
Nuclear Repulsion 1680.97192628 Eh
Dispersion correction -0.015026703 Eh

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