GENERAL INFO

Title: Demeton-S-methyl_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385408
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 1.823902
S1 P3 2.095154
S2 C8 1.805545
S2 C9 1.816115
P3 O4 1.599188
P3 O6 1.470480
P3 O5 1.593186
O4 C11 1.424470
O5 C12 1.418360
C7 C8 1.519655
C7 H14 1.091302
C7 H13 1.088212
C8 H16 1.091256
C8 H15 1.092920
C9 H18 1.091349
C9 C10 1.517186
C9 H17 1.088885
C10 H20 1.090521
C10 H21 1.091362
C10 H19 1.089233
C11 H23 1.090445
C11 H22 1.090025
C11 H24 1.087473
C12 H27 1.092651
C12 H25 1.087635
C12 H26 1.090248

Total SCF energy

Value Units
Total Energy -1601.26927968 Eh
Nuclear Repulsion 1181.86266816 Eh
Electronic Energy -2783.13194783 Eh
One Electron Energy -4556.83527647 Eh
Two Electron Energy 1773.70332863 Eh
Potential Energy -3198.32881708 Eh
Kinetic Energy 1597.05953740 Eh
Virial Ratio 2.00263593
Dispersion correction -0.011619194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.77411 10.92605 0.15195
y -0.14729 0.95874 0.81146
z -0.96815 1.13141 0.16326
μ [Debye] 2.13904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.26927968 Eh
Final Single Point Energy -1601.28089887
Nuclear Repulsion 1181.86266816 Eh
Dispersion correction -0.011619194 Eh

Report data Creative Commons License
This HTML file Creative Commons License