GENERAL INFO

Title: Oxydemeton-methyl_CONF245_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381897
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 C10 1.824321
S1 O6 1.500318
S1 C8 1.824139
S2 P3 2.088468
S2 C9 1.829504
P3 O5 1.600768
P3 O4 1.592092
P3 O7 1.470831
O4 C12 1.420612
O5 C13 1.424929
C8 H14 1.093258
C8 C9 1.513010
C8 H15 1.089330
C9 H17 1.089690
C9 H16 1.090270
C10 C11 1.517011
C10 H18 1.092490
C10 H19 1.092289
C11 H22 1.088873
C11 H20 1.090032
C11 H21 1.089474
C12 H23 1.087472
C12 H24 1.091881
C12 H25 1.090124
C13 H26 1.087063
C13 H28 1.089765
C13 H27 1.091748

Total SCF energy

Value Units
Total Energy -1676.47932897 Eh
Nuclear Repulsion 1294.98697818 Eh
Electronic Energy -2971.46630714 Eh
One Electron Energy -4885.06078363 Eh
Two Electron Energy 1913.59447649 Eh
Potential Energy -3348.41090680 Eh
Kinetic Energy 1671.93157783 Eh
Virial Ratio 2.00272006
Dispersion correction -0.011147029 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.55620 10.20774 0.65153
y -1.28014 1.25373 -0.02641
z -2.03985 1.70998 -0.32987
μ [Debye] 1.85743

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47932897 Eh
Final Single Point Energy -1676.49047599
Nuclear Repulsion 1294.98697818 Eh
Dispersion correction -0.011147029 Eh

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