GENERAL INFO

Title: Parathion_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381619
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 1.917683
P2 O3 1.624959
P2 O4 1.586651
P2 O5 1.589100
O3 C9 1.372891
O4 C10 1.448797
O5 C11 1.446354
O6 N8 1.209848
O7 N8 1.209822
N8 C14 1.451144
C9 C12 1.387393
C9 C13 1.386987
C10 H20 1.092031
C10 H19 1.089041
C10 C17 1.506886
C11 C18 1.508137
C11 H21 1.091305
C11 H22 1.087795
C12 C15 1.381989
C12 H23 1.081099
C13 C16 1.382285
C13 H24 1.081449
C14 C16 1.387602
C14 C15 1.387865
C15 H25 1.080193
C16 H26 1.080084
C17 H29 1.090412
C17 H28 1.089869
C17 H27 1.090365
C18 H31 1.089688
C18 H32 1.090758
C18 H30 1.090165

Solvation input

CPCM Dielectric -0.02589360Eh

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 -1560.03836516 Eh
Nuclear Repulsion 1669.79134454 Eh
Electronic Energy -3229.82970970 Eh
One Electron Energy -5461.98855787 Eh
Two Electron Energy 2232.15884817 Eh
Potential Energy -3115.28546859 Eh
Kinetic Energy 1555.24710343 Eh
Virial Ratio 2.00308071
Dispersion correction -0.014739795 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.27157 23.33537 -2.93620
y -0.92715 0.91124 -0.01591
z 0.59011 0.35812 0.94823
μ [Debye] 7.84286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03836516 Eh
Final Single Point Energy -1560.05310496
CPCM Dielectric -0.0258936 Eh
Nuclear Repulsion 1669.79134454 Eh
Dispersion correction -0.014739795 Eh

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