GENERAL INFO

Title: Parathion_CONF99_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381693
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 1.916233
P2 O4 1.587939
P2 O5 1.591029
P2 O3 1.623635
O3 C9 1.367537
O4 C10 1.436363
O5 C11 1.437646
O6 N8 1.206224
O7 N8 1.206227
N8 C14 1.459854
C9 C12 1.387349
C9 C13 1.387393
C10 H20 1.092042
C10 H19 1.089626
C10 C17 1.509830
C11 H21 1.089858
C11 H22 1.092575
C11 C18 1.509588
C12 C15 1.382219
C12 H23 1.080585
C13 C16 1.382807
C13 H24 1.081113
C14 C15 1.385759
C14 C16 1.386120
C15 H25 1.079732
C16 H26 1.079851
C17 H29 1.089282
C17 H28 1.090245
C17 H27 1.089702
C18 H31 1.089228
C18 H30 1.090436
C18 H32 1.089733

Total SCF energy

Value Units
Total Energy -1560.03130319 Eh
Nuclear Repulsion 1676.29436976 Eh
Electronic Energy -3236.32567295 Eh
One Electron Energy -5474.69896100 Eh
Two Electron Energy 2238.37328805 Eh
Potential Energy -3115.32287425 Eh
Kinetic Energy 1555.29157105 Eh
Virial Ratio 2.00304749
Dispersion correction -0.014597568 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.58866 19.35180 -2.23686
y -2.82911 2.85083 0.02172
z -1.21363 1.82718 0.61355
μ [Debye] 5.89591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03130319 Eh
Final Single Point Energy -1560.04590076
Nuclear Repulsion 1676.29436976 Eh
Dispersion correction -0.014597568 Eh

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