GENERAL INFO

Title: Parathion_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381662
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 1.919264
P2 O3 1.630781
P2 O4 1.587505
P2 O5 1.585508
O3 C9 1.368342
O4 C10 1.445259
O5 C11 1.443287
O6 N8 1.208677
O7 N8 1.208597
N8 C14 1.451851
C9 C12 1.387726
C9 C13 1.387671
C10 C17 1.507268
C10 H20 1.088895
C10 H19 1.091028
C11 H21 1.088582
C11 C18 1.508021
C11 H22 1.091853
C12 C15 1.382361
C12 H23 1.080940
C13 C16 1.381457
C13 H24 1.081605
C14 C15 1.386849
C14 C16 1.387589
C15 H25 1.080239
C16 H26 1.080193
C17 H28 1.090039
C17 H29 1.090594
C17 H27 1.091013
C18 H32 1.090606
C18 H31 1.090655
C18 H30 1.090014

Solvation input

CPCM Dielectric -0.02136084Eh

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 -1560.04614268 Eh
Nuclear Repulsion 1696.45396162 Eh
Electronic Energy -3256.50010429 Eh
One Electron Energy -5515.07239954 Eh
Two Electron Energy 2258.57229525 Eh
Potential Energy -3115.30299283 Eh
Kinetic Energy 1555.25685015 Eh
Virial Ratio 2.00307942
Dispersion correction -0.015882895 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.37531 11.18558 -2.18974
y -1.37502 0.75411 -0.62091
z 1.44184 -0.80745 0.63439
μ [Debye] 6.00582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04614268 Eh
Final Single Point Energy -1560.06202557
CPCM Dielectric -0.02136084 Eh
Nuclear Repulsion 1696.45396162 Eh
Dispersion correction -0.015882895 Eh

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