GENERAL INFO

Title: Parathion_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381712
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 1.904405
P2 O5 1.590224
P2 O4 1.594840
P2 O3 1.634419
O3 C9 1.360433
O4 C10 1.434791
O5 C11 1.434536
O6 N8 1.206735
O7 N8 1.206679
N8 C14 1.457061
C9 C13 1.390882
C9 C12 1.390764
C10 H19 1.092130
C10 H20 1.089139
C10 C17 1.511613
C11 H21 1.088939
C11 H22 1.092251
C11 C18 1.511725
C12 H23 1.081404
C12 C15 1.380403
C13 C16 1.382881
C13 H24 1.079720
C14 C15 1.386638
C14 C16 1.385051
C15 H25 1.079931
C16 H26 1.080018
C17 H28 1.089774
C17 H29 1.089652
C17 H27 1.090155
C18 H30 1.090273
C18 H31 1.090113
C18 H32 1.089766

Total SCF energy

Value Units
Total Energy -1560.02963386 Eh
Nuclear Repulsion 1692.68102421 Eh
Electronic Energy -3252.71065806 Eh
One Electron Energy -5507.13695369 Eh
Two Electron Energy 2254.42629563 Eh
Potential Energy -3115.31629448 Eh
Kinetic Energy 1555.28666062 Eh
Virial Ratio 2.00304958
Dispersion correction -0.015892920 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.70573 8.43509 -1.27065
y 1.01360 -0.88111 0.13249
z 0.40130 -0.19525 0.20605
μ [Debye] 3.28920

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.02963386 Eh
Final Single Point Energy -1560.04552678
Nuclear Repulsion 1692.68102421 Eh
Dispersion correction -0.015892920 Eh

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