GENERAL INFO

Title: Parathion-methyl_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381748
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 1.901648
P2 O5 1.603546
P2 O3 1.634469
P2 O4 1.584417
O3 C9 1.366484
O4 C15 1.425307
O5 C16 1.425131
O6 N8 1.206469
O7 N8 1.206053
N8 C12 1.460001
C9 C10 1.387913
C9 C11 1.387848
C10 H17 1.081249
C10 C13 1.383013
C11 C14 1.382184
C11 H18 1.080748
C12 C13 1.385833
C12 C14 1.386217
C13 H19 1.079770
C14 H20 1.079892
C15 H22 1.090011
C15 H21 1.089779
C15 H23 1.086647
C16 H25 1.090056
C16 H24 1.087523
C16 H26 1.089784

Total SCF energy

Value Units
Total Energy -1481.38390777 Eh
Nuclear Repulsion 1407.45940255 Eh
Electronic Energy -2888.84331032 Eh
One Electron Energy -4833.16839870 Eh
Two Electron Energy 1944.32508838 Eh
Potential Energy -2958.44209479 Eh
Kinetic Energy 1477.05818702 Eh
Virial Ratio 2.00292861
Dispersion correction -0.011375074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.76970 7.08460 -1.68509
y 2.85278 -2.78242 0.07036
z -7.06981 5.67530 -1.39451
μ [Debye] 5.56251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.38390777 Eh
Final Single Point Energy -1481.39528284
Nuclear Repulsion 1407.45940255 Eh
Dispersion correction -0.011375074 Eh

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