GENERAL INFO

Title: Parathion_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381706
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 1.914868
P2 O4 1.588369
P2 O5 1.589852
P2 O3 1.624113
O3 C9 1.366490
O4 C10 1.433864
O5 C11 1.436493
O6 N8 1.206331
O7 N8 1.206220
N8 C14 1.459552
C9 C12 1.387404
C9 C13 1.387325
C10 H19 1.092426
C10 C17 1.511317
C10 H20 1.089087
C11 H21 1.089894
C11 H22 1.092213
C11 C18 1.509135
C12 C15 1.382292
C12 H23 1.080648
C13 C16 1.382598
C13 H24 1.081097
C14 C15 1.385897
C14 C16 1.386098
C15 H25 1.079764
C16 H26 1.079813
C17 H28 1.090225
C17 H29 1.089152
C17 H27 1.089764
C18 H31 1.089321
C18 H30 1.090269
C18 H32 1.089652

Total SCF energy

Value Units
Total Energy -1560.03203528 Eh
Nuclear Repulsion 1684.84306099 Eh
Electronic Energy -3244.87509627 Eh
One Electron Energy -5491.76844200 Eh
Two Electron Energy 2246.89334572 Eh
Potential Energy -3115.33333914 Eh
Kinetic Energy 1555.30130386 Eh
Virial Ratio 2.00304168
Dispersion correction -0.014938621 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.19350 14.10782 -2.08567
y -0.68699 0.68650 -0.00049
z 1.05122 -0.40967 0.64155
μ [Debye] 5.54649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03203528 Eh
Final Single Point Energy -1560.0469739
Nuclear Repulsion 1684.84306099 Eh
Dispersion correction -0.014938621 Eh

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