GENERAL INFO

Title: Parathion_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381691
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 1.917986
P2 O4 1.585594
P2 O5 1.587607
P2 O3 1.625720
O3 C9 1.370199
O4 C10 1.444487
O5 C11 1.445571
O6 N8 1.208696
O7 N8 1.208517
N8 C14 1.452229
C9 C13 1.387515
C9 C12 1.387787
C10 H20 1.091354
C10 H19 1.089465
C10 C17 1.506762
C11 H21 1.089812
C11 C18 1.506880
C11 H22 1.092662
C12 C15 1.382072
C12 H23 1.081391
C13 C16 1.382185
C13 H24 1.081230
C14 C16 1.387448
C14 C15 1.387324
C15 H25 1.080269
C16 H26 1.080403
C17 H28 1.090193
C17 H27 1.090588
C17 H29 1.090530
C18 H32 1.090193
C18 H31 1.090814
C18 H30 1.090895

Solvation input

CPCM Dielectric -0.02203180Eh

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 -1560.04704423 Eh
Nuclear Repulsion 1671.15513859 Eh
Electronic Energy -3231.20218282 Eh
One Electron Energy -5464.68283883 Eh
Two Electron Energy 2233.48065602 Eh
Potential Energy -3115.29520531 Eh
Kinetic Energy 1555.24816108 Eh
Virial Ratio 2.00308561
Dispersion correction -0.014600399 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.86845 19.91956 -2.94889
y -2.56439 2.75912 0.19473
z -0.79573 1.73898 0.94325
μ [Debye] 7.88514

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04704423 Eh
Final Single Point Energy -1560.06164463
CPCM Dielectric -0.0220318 Eh
Nuclear Repulsion 1671.15513859 Eh
Dispersion correction -0.014600399 Eh

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