GENERAL INFO

Title: Parathion_CONF103_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381717
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 1.914887
P2 O4 1.590186
P2 O5 1.586340
P2 O3 1.627693
O3 C9 1.366131
O4 C10 1.436048
O5 C11 1.436104
O6 N8 1.206473
O7 N8 1.206133
N8 C14 1.459752
C9 C12 1.387239
C9 C13 1.387992
C10 C17 1.509783
C10 H20 1.089581
C10 H19 1.091768
C11 H22 1.089698
C11 H21 1.092236
C11 C18 1.509704
C12 C15 1.382540
C12 H23 1.080719
C13 H24 1.081036
C13 C16 1.382566
C14 C16 1.385987
C14 C15 1.386034
C15 H25 1.079774
C16 H26 1.079881
C17 H27 1.089681
C17 H28 1.090307
C17 H29 1.089367
C18 H31 1.089324
C18 H32 1.090302
C18 H30 1.089544

Total SCF energy

Value Units
Total Energy -1560.03119587 Eh
Nuclear Repulsion 1684.75454049 Eh
Electronic Energy -3244.78573636 Eh
One Electron Energy -5491.55996088 Eh
Two Electron Energy 2246.77422452 Eh
Potential Energy -3115.32992506 Eh
Kinetic Energy 1555.29872919 Eh
Virial Ratio 2.00304280
Dispersion correction -0.015218018 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.28355 17.28711 -1.99643
y 1.50334 -1.94922 -0.44588
z 0.42288 0.04665 0.46953
μ [Debye] 5.33476

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03119587 Eh
Final Single Point Energy -1560.04641389
Nuclear Repulsion 1684.75454049 Eh
Dispersion correction -0.015218018 Eh

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