GENERAL INFO

Title: Parathion_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381669
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 1.918586
P2 O3 1.624852
P2 O4 1.586449
P2 O5 1.592100
O3 C9 1.368199
O4 C10 1.442474
O5 C11 1.443145
O6 N8 1.208765
O7 N8 1.208654
N8 C14 1.452313
C9 C13 1.387691
C9 C12 1.387572
C10 H20 1.092151
C10 H19 1.088865
C10 C17 1.509611
C11 C18 1.507279
C11 H21 1.089177
C11 H22 1.091192
C12 C15 1.381999
C12 H23 1.081783
C13 C16 1.382353
C13 H24 1.081178
C14 C15 1.387615
C14 C16 1.387232
C15 H25 1.080395
C16 H26 1.080281
C17 H27 1.090336
C17 H28 1.090947
C17 H29 1.091115
C18 H32 1.091145
C18 H31 1.089910
C18 H30 1.090862

Solvation input

CPCM Dielectric -0.02235665Eh

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 -1560.04634280 Eh
Nuclear Repulsion 1695.86129526 Eh
Electronic Energy -3255.90763806 Eh
One Electron Energy -5513.78048925 Eh
Two Electron Energy 2257.87285119 Eh
Potential Energy -3115.29604803 Eh
Kinetic Energy 1555.24970522 Eh
Virial Ratio 2.00308416
Dispersion correction -0.016300624 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.18226 16.57928 -2.60297
y -6.21197 6.14487 -0.06710
z 4.10395 -3.17557 0.92838
μ [Debye] 7.02653

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.0463428 Eh
Final Single Point Energy -1560.06264343
CPCM Dielectric -0.02235665 Eh
Nuclear Repulsion 1695.86129526 Eh
Dispersion correction -0.016300624 Eh

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