GENERAL INFO

Title: Parathion_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381716
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 1.915514
P2 O3 1.623883
P2 O4 1.589551
P2 O5 1.586939
O3 C9 1.360228
O4 C10 1.433514
O5 C11 1.436113
O6 N8 1.206748
O7 N8 1.206860
N8 C14 1.456874
C9 C13 1.390569
C9 C12 1.390363
C10 H20 1.092430
C10 C17 1.510995
C10 H19 1.089082
C11 H22 1.089914
C11 C18 1.509499
C11 H21 1.091941
C12 C15 1.382891
C12 H23 1.081393
C13 C16 1.380097
C13 H24 1.081283
C14 C15 1.384923
C14 C16 1.386746
C15 H25 1.079989
C16 H26 1.079954
C17 H29 1.090223
C17 H28 1.089267
C17 H27 1.090059
C18 H32 1.089644
C18 H30 1.090126
C18 H31 1.089683

Total SCF energy

Value Units
Total Energy -1560.03087952 Eh
Nuclear Repulsion 1664.14009581 Eh
Electronic Energy -3224.17097534 Eh
One Electron Energy -5450.19970931 Eh
Two Electron Energy 2226.02873397 Eh
Potential Energy -3115.31798318 Eh
Kinetic Energy 1555.28710366 Eh
Virial Ratio 2.00305010
Dispersion correction -0.014478122 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.22486 23.84311 -2.38175
y 0.00048 -0.46464 -0.46416
z 3.31294 -2.75964 0.55330
μ [Debye] 6.32613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03087952 Eh
Final Single Point Energy -1560.04535765
Nuclear Repulsion 1664.14009581 Eh
Dispersion correction -0.014478122 Eh

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