GENERAL INFO

Title: Parathion_CONF128_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381713
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 1.914219
P2 O4 1.584456
P2 O5 1.598319
P2 O3 1.624818
O3 C9 1.364328
O4 C10 1.432735
O5 C11 1.435964
O6 N8 1.206592
O7 N8 1.205912
N8 C14 1.459535
C9 C13 1.387500
C9 C12 1.388471
C10 H20 1.092348
C10 H19 1.089054
C10 C17 1.511582
C11 H22 1.089935
C11 C18 1.510105
C11 H21 1.091892
C12 H23 1.081227
C12 C15 1.382237
C13 C16 1.382822
C13 H24 1.081038
C14 C15 1.386030
C14 C16 1.386160
C15 H25 1.079865
C16 H26 1.079849
C17 H27 1.090261
C17 H29 1.089312
C17 H28 1.089514
C18 H30 1.090215
C18 H32 1.089420
C18 H31 1.089742

Total SCF energy

Value Units
Total Energy -1560.03004319 Eh
Nuclear Repulsion 1683.82777664 Eh
Electronic Energy -3243.85781982 Eh
One Electron Energy -5489.56020828 Eh
Two Electron Energy 2245.70238846 Eh
Potential Energy -3115.33136895 Eh
Kinetic Energy 1555.30132576 Eh
Virial Ratio 2.00304039
Dispersion correction -0.015507789 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.75843 21.66886 -2.08958
y -6.74308 6.71033 -0.03274
z 2.66083 -2.06849 0.59234
μ [Debye] 5.52119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03004319 Eh
Final Single Point Energy -1560.04555097
Nuclear Repulsion 1683.82777664 Eh
Dispersion correction -0.015507789 Eh

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