GENERAL INFO

Title: Oxydemeton-methyl_CONF150_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381908
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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 O6 1.497539
S1 C10 1.824636
S1 C8 1.824582
S2 P3 2.094399
S2 C9 1.827787
P3 O4 1.590000
P3 O7 1.470806
P3 O5 1.602258
O4 C12 1.420296
O5 C13 1.423494
C8 H14 1.093395
C8 C9 1.514038
C8 H15 1.088543
C9 H17 1.088069
C9 H16 1.089655
C10 H19 1.091509
C10 C11 1.518156
C10 H18 1.091872
C11 H21 1.090543
C11 H20 1.089611
C11 H22 1.089168
C12 H23 1.087104
C12 H24 1.092304
C12 H25 1.090196
C13 H26 1.087174
C13 H28 1.090309
C13 H27 1.093229

Total SCF energy

Value Units
Total Energy -1676.47729515 Eh
Nuclear Repulsion 1319.59257634 Eh
Electronic Energy -2996.06987149 Eh
One Electron Energy -4934.06779777 Eh
Two Electron Energy 1937.99792629 Eh
Potential Energy -3348.41089697 Eh
Kinetic Energy 1671.93360182 Eh
Virial Ratio 2.00271763
Dispersion correction -0.012365406 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.59768 9.71213 0.11445
y 2.33760 -1.91346 0.42414
z -5.71450 5.07842 -0.63608
μ [Debye] 1.96492

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47729515 Eh
Final Single Point Energy -1676.48966056
Nuclear Repulsion 1319.59257634 Eh
Dispersion correction -0.012365406 Eh

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