GENERAL INFO

Title: Parathion_CONF126_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381715
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 1.915422
P2 O4 1.584989
P2 O5 1.595245
P2 O3 1.625415
O3 C9 1.366109
O4 C10 1.433231
O5 C11 1.435482
O6 N8 1.206433
O7 N8 1.206228
N8 C14 1.459856
C9 C12 1.388518
C9 C13 1.388336
C10 C17 1.510739
C10 H19 1.089038
C10 H20 1.092079
C11 H21 1.091527
C11 C18 1.509810
C11 H22 1.089710
C12 C15 1.383326
C12 H23 1.080942
C13 C16 1.382221
C13 H24 1.081141
C14 C15 1.386120
C14 C16 1.386584
C15 H25 1.079919
C16 H26 1.079853
C17 H29 1.090224
C17 H27 1.089965
C17 H28 1.089268
C18 H32 1.090228
C18 H31 1.089536
C18 H30 1.089550

Total SCF energy

Value Units
Total Energy -1560.02997571 Eh
Nuclear Repulsion 1682.27447059 Eh
Electronic Energy -3242.30444630 Eh
One Electron Energy -5486.48743521 Eh
Two Electron Energy 2244.18298891 Eh
Potential Energy -3115.32672731 Eh
Kinetic Energy 1555.29675161 Eh
Virial Ratio 2.00304329
Dispersion correction -0.015237415 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.72020 21.65688 -2.06332
y -6.65300 6.51144 -0.14156
z 0.47074 0.08738 0.55812
μ [Debye] 5.44493

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.02997571 Eh
Final Single Point Energy -1560.04521312
Nuclear Repulsion 1682.27447059 Eh
Dispersion correction -0.015237415 Eh

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