GENERAL INFO

Title: Parathion-methyl_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381746
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 1.908871
P2 O5 1.592867
P2 O3 1.622208
P2 O4 1.591974
O3 C9 1.369179
O4 C15 1.423682
O5 C16 1.424507
O6 N8 1.206333
O7 N8 1.206051
N8 C12 1.460291
C9 C11 1.387150
C9 C10 1.387436
C10 H17 1.080959
C10 C13 1.382670
C11 C14 1.382938
C11 H18 1.080724
C12 C13 1.385914
C12 C14 1.385907
C13 H19 1.079822
C14 H20 1.079877
C15 H22 1.090868
C15 H23 1.086798
C15 H21 1.090750
C16 H24 1.086803
C16 H25 1.090413
C16 H26 1.090281

Total SCF energy

Value Units
Total Energy -1481.38758202 Eh
Nuclear Repulsion 1398.49046242 Eh
Electronic Energy -2879.87804444 Eh
One Electron Energy -4815.35976806 Eh
Two Electron Energy 1935.48172362 Eh
Potential Energy -2958.45369417 Eh
Kinetic Energy 1477.06611215 Eh
Virial Ratio 2.00292571
Dispersion correction -0.010761734 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.84735 9.70594 -2.14141
y 0.79707 -0.62784 0.16923
z -1.57053 0.89129 -0.67923
μ [Debye] 5.72645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.38758202 Eh
Final Single Point Energy -1481.39834375
Nuclear Repulsion 1398.49046242 Eh
Dispersion correction -0.010761734 Eh

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