GENERAL INFO

Title: Parathion_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381642
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 1.915181
P2 O3 1.627869
P2 O4 1.584851
P2 O5 1.587841
O3 C9 1.361805
O4 C10 1.446426
O5 C11 1.445571
O6 N8 1.210549
O7 N8 1.210855
N8 C14 1.446950
C9 C12 1.391189
C9 C13 1.391019
C10 C17 1.505390
C10 H19 1.089581
C10 H20 1.091401
C11 C18 1.508082
C11 H21 1.091352
C11 H22 1.088009
C12 H23 1.081533
C12 C15 1.379192
C13 C16 1.381856
C13 H24 1.080013
C14 C16 1.385980
C14 C15 1.388612
C15 H25 1.080047
C16 H26 1.079949
C17 H29 1.089793
C17 H27 1.089962
C17 H28 1.090106
C18 H30 1.089703
C18 H31 1.090496
C18 H32 1.090141

Solvation input

CPCM Dielectric -0.02675346Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.03875951 Eh
Nuclear Repulsion 1656.58444017 Eh
Electronic Energy -3216.62319968 Eh
One Electron Energy -5435.33347257 Eh
Two Electron Energy 2218.71027289 Eh
Potential Energy -3115.29010628 Eh
Kinetic Energy 1555.25134677 Eh
Virial Ratio 2.00307822
Dispersion correction -0.014293379 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.36581 24.11337 -3.25244
y -0.60765 0.77203 0.16438
z 3.09581 -2.17222 0.92358
μ [Debye] 8.60406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03875951 Eh
Final Single Point Energy -1560.05305289
CPCM Dielectric -0.02675346 Eh
Nuclear Repulsion 1656.58444017 Eh
Dispersion correction -0.014293379 Eh

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