GENERAL INFO

Title: Parathion_CONF114_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381688
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 1.915319
P2 O3 1.630514
P2 O5 1.592220
P2 O4 1.579926
O3 C9 1.366697
O4 C10 1.446871
O5 C11 1.442542
O6 N8 1.208838
O7 N8 1.208692
N8 C14 1.452384
C9 C12 1.387546
C9 C13 1.387798
C10 C17 1.508240
C10 H20 1.088762
C10 H19 1.090638
C11 C18 1.506347
C11 H22 1.090794
C11 H21 1.089206
C12 C15 1.382086
C12 H23 1.081530
C13 C16 1.382427
C13 H24 1.081013
C14 C15 1.387289
C14 C16 1.387205
C15 H25 1.080293
C16 H26 1.080212
C17 H29 1.089158
C17 H27 1.091288
C17 H28 1.090073
C18 H30 1.090062
C18 H32 1.090786
C18 H31 1.090990

Solvation input

CPCM Dielectric -0.02391669Eh

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 -1560.04488589 Eh
Nuclear Repulsion 1699.00553042 Eh
Electronic Energy -3259.05041630 Eh
One Electron Energy -5519.87855726 Eh
Two Electron Energy 2260.82814095 Eh
Potential Energy -3115.28649001 Eh
Kinetic Energy 1555.24160413 Eh
Virial Ratio 2.00308845
Dispersion correction -0.016394316 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.18538 11.28646 -1.89892
y -0.92886 1.70630 0.77744
z 11.98241 -10.14608 1.83633
μ [Debye] 6.99913

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04488589 Eh
Final Single Point Energy -1560.0612802
CPCM Dielectric -0.02391669 Eh
Nuclear Repulsion 1699.00553042 Eh
Dispersion correction -0.016394316 Eh

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