GENERAL INFO

Title: Parathion-methyl_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381749
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 1.901091
P2 O3 1.619117
P2 O5 1.603591
P2 O4 1.593731
O3 C9 1.368474
O4 C15 1.424029
O5 C16 1.423100
O6 N8 1.206336
O7 N8 1.206355
N8 C12 1.459371
C9 C11 1.386710
C9 C10 1.387438
C10 C13 1.381361
C10 H17 1.080856
C11 C14 1.382850
C11 H18 1.081022
C12 C14 1.385465
C12 C13 1.386391
C13 H19 1.079847
C14 H20 1.079837
C15 H22 1.090991
C15 H23 1.086808
C15 H21 1.090421
C16 H26 1.090163
C16 H24 1.087106
C16 H25 1.091528

Total SCF energy

Value Units
Total Energy -1481.38471355 Eh
Nuclear Repulsion 1399.03158697 Eh
Electronic Energy -2880.41630052 Eh
One Electron Energy -4816.22600861 Eh
Two Electron Energy 1935.80970809 Eh
Potential Energy -2958.45467372 Eh
Kinetic Energy 1477.06996017 Eh
Virial Ratio 2.00292116
Dispersion correction -0.011032335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.68633 6.36154 -1.32478
y 2.11340 -1.79707 0.31633
z -5.72102 5.08232 -0.63871
μ [Debye] 3.82375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.38471355 Eh
Final Single Point Energy -1481.39574588
Nuclear Repulsion 1399.03158697 Eh
Dispersion correction -0.011032335 Eh

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