GENERAL INFO

Title: Parathion-methyl_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381745
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 1.910782
P2 O4 1.591833
P2 O5 1.591873
P2 O3 1.620440
O3 C9 1.367242
O4 C15 1.423241
O5 C16 1.424157
O6 N8 1.206072
O7 N8 1.206239
N8 C12 1.459272
C9 C10 1.387228
C9 C11 1.387326
C10 C13 1.383093
C10 H17 1.080691
C11 H18 1.080994
C11 C14 1.381863
C12 C13 1.385943
C12 C14 1.386337
C13 H19 1.079787
C14 H20 1.079716
C15 H22 1.090617
C15 H23 1.086931
C15 H21 1.090507
C16 H26 1.086772
C16 H24 1.090193
C16 H25 1.090361

Total SCF energy

Value Units
Total Energy -1481.38726468 Eh
Nuclear Repulsion 1395.90093810 Eh
Electronic Energy -2877.28820278 Eh
One Electron Energy -4810.16706227 Eh
Two Electron Energy 1932.87885949 Eh
Potential Energy -2958.45997420 Eh
Kinetic Energy 1477.07270952 Eh
Virial Ratio 2.00292102
Dispersion correction -0.010589824 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.64166 9.54300 -2.09866
y 1.59286 -1.33972 0.25314
z -1.74440 1.04592 -0.69849
μ [Debye] 5.65875

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.38726468 Eh
Final Single Point Energy -1481.3978545
Nuclear Repulsion 1395.9009381 Eh
Dispersion correction -0.010589824 Eh

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