GENERAL INFO

Title: Parathion-methyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381747
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 1.896168
P2 O3 1.638813
P2 O5 1.588836
P2 O4 1.593626
O3 C9 1.357360
O4 C15 1.423722
O5 C16 1.427126
O6 N8 1.206771
O7 N8 1.206354
N8 C12 1.457118
C9 C10 1.390669
C9 C11 1.390438
C10 C13 1.379541
C10 H17 1.081333
C11 H18 1.080886
C11 C14 1.383264
C12 C14 1.384894
C12 C13 1.386692
C13 H19 1.079833
C14 H20 1.079891
C15 H22 1.090450
C15 H23 1.086526
C15 H21 1.090426
C16 H26 1.086585
C16 H25 1.090462
C16 H24 1.089064

Total SCF energy

Value Units
Total Energy -1481.38559614 Eh
Nuclear Repulsion 1395.63869159 Eh
Electronic Energy -2877.02428773 Eh
One Electron Energy -4809.43395997 Eh
Two Electron Energy 1932.40967225 Eh
Potential Energy -2958.44819046 Eh
Kinetic Energy 1477.06259433 Eh
Virial Ratio 2.00292676
Dispersion correction -0.011114784 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.87399 7.86173 -2.01226
y -0.01650 -0.04779 -0.06429
z -7.86055 6.31158 -1.54897
μ [Debye] 6.45668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.38559614 Eh
Final Single Point Energy -1481.39671092
Nuclear Repulsion 1395.63869159 Eh
Dispersion correction -0.011114784 Eh

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