GENERAL INFO

Title: Demeton-S-methyl_CONF167_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385422
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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 C7 1.824330
S1 P3 2.076657
S2 C8 1.803908
S2 C9 1.816509
P3 O4 1.596603
P3 O5 1.601472
P3 O6 1.477520
O4 C11 1.425262
O5 C12 1.423818
C7 H13 1.091132
C7 H14 1.088439
C7 C8 1.520402
C8 H16 1.093861
C8 H15 1.091276
C9 H18 1.092208
C9 H17 1.089289
C9 C10 1.518917
C10 H19 1.089755
C10 H21 1.090268
C10 H20 1.089656
C11 H22 1.090579
C11 H23 1.090936
C11 H24 1.087189
C12 H25 1.090824
C12 H26 1.090955
C12 H27 1.087406

Total SCF energy

Value Units
Total Energy -1601.26991615 Eh
Nuclear Repulsion 1178.93060284 Eh
Electronic Energy -2780.20051899 Eh
One Electron Energy -4550.97256886 Eh
Two Electron Energy 1770.77204987 Eh
Potential Energy -3198.33509086 Eh
Kinetic Energy 1597.06517471 Eh
Virial Ratio 2.00263279
Dispersion correction -0.011711676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.40647 9.36199 -0.04447
y -8.35423 8.21674 -0.13749
z -2.95602 3.08584 0.12981
μ [Debye] 0.49374

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.26991615 Eh
Final Single Point Energy -1601.28162783
Nuclear Repulsion 1178.93060284 Eh
Dispersion correction -0.011711676 Eh

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