GENERAL INFO

Title: Parathion-methyl_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381750
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 1.900566
P2 O3 1.618757
P2 O4 1.595032
P2 O5 1.603273
O3 C9 1.368626
O4 C15 1.424681
O5 C16 1.422649
O6 N8 1.205921
O7 N8 1.206555
N8 C12 1.459025
C9 C10 1.387310
C9 C11 1.386979
C10 C13 1.382251
C10 H17 1.080632
C11 C14 1.381945
C11 H18 1.081299
C12 C13 1.386108
C12 C14 1.385610
C13 H19 1.079940
C14 H20 1.079810
C15 H21 1.091002
C15 H22 1.086790
C15 H23 1.090334
C16 H25 1.090053
C16 H26 1.086984
C16 H24 1.091481

Total SCF energy

Value Units
Total Energy -1481.38480437 Eh
Nuclear Repulsion 1400.04260818 Eh
Electronic Energy -2881.42741255 Eh
One Electron Energy -4818.20181248 Eh
Two Electron Energy 1936.77439993 Eh
Potential Energy -2958.45513694 Eh
Kinetic Energy 1477.07033257 Eh
Virial Ratio 2.00292097
Dispersion correction -0.011143150 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.41854 6.14578 -1.27276
y 1.87543 -1.66111 0.21433
z -5.97284 5.29462 -0.67822
μ [Debye] 3.70600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.38480437 Eh
Final Single Point Energy -1481.39594752
Nuclear Repulsion 1400.04260818 Eh
Dispersion correction -0.011143150 Eh

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