GENERAL INFO

Title: Parathion-methyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381754
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10NO5PS
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 1.906618
P2 O5 1.591774
P2 O3 1.620792
P2 O4 1.594011
O3 C9 1.358711
O4 C15 1.424292
O5 C16 1.424014
O6 N8 1.206536
O7 N8 1.206753
N8 C12 1.456988
C9 C11 1.389720
C9 C10 1.389593
C10 H17 1.080149
C10 C13 1.382445
C11 C14 1.379941
C11 H18 1.081272
C12 C13 1.384887
C12 C14 1.386527
C13 H19 1.079799
C14 H20 1.079807
C15 H22 1.090981
C15 H23 1.086779
C15 H21 1.090563
C16 H24 1.090513
C16 H25 1.090406
C16 H26 1.086919

Total SCF energy

Value Units
Total Energy -1481.38720213 Eh
Nuclear Repulsion 1391.21388262 Eh
Electronic Energy -2872.60108474 Eh
One Electron Energy -4800.68142928 Eh
Two Electron Energy 1928.08034453 Eh
Potential Energy -2958.45931002 Eh
Kinetic Energy 1477.07210789 Eh
Virial Ratio 2.00292138
Dispersion correction -0.010611766 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.64651 10.25295 -2.39356
y 0.50519 -0.14721 0.35797
z -2.23756 1.62084 -0.61673
μ [Debye] 6.34820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.38720213 Eh
Final Single Point Energy -1481.39781389
Nuclear Repulsion 1391.21388262 Eh
Dispersion correction -0.010611766 Eh

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