GENERAL INFO

Title: Demeton-S-methyl_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385391
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 P3 2.071233
S1 C7 1.834088
S2 C8 1.811391
S2 C9 1.817681
P3 O5 1.595801
P3 O4 1.603516
P3 O6 1.476881
O4 C11 1.422929
O5 C12 1.426651
C7 H13 1.088496
C7 C8 1.515603
C7 H14 1.089696
C8 H16 1.088457
C8 H15 1.090903
C9 H18 1.091391
C9 C10 1.517104
C9 H17 1.091530
C10 H19 1.088676
C10 H20 1.089238
C10 H21 1.091450
C11 H23 1.092622
C11 H24 1.087306
C11 H22 1.090284
C12 H25 1.091307
C12 H27 1.090647
C12 H26 1.087202

Total SCF energy

Value Units
Total Energy -1601.27171445 Eh
Nuclear Repulsion 1149.17455492 Eh
Electronic Energy -2750.44626937 Eh
One Electron Energy -4491.21336567 Eh
Two Electron Energy 1740.76709630 Eh
Potential Energy -3198.33213667 Eh
Kinetic Energy 1597.06042222 Eh
Virial Ratio 2.00263690
Dispersion correction -0.011072548 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.97799 6.80151 0.82352
y -9.69426 9.29418 -0.40008
z -2.06285 2.03330 -0.02955
μ [Debye] 2.32837

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.27171445 Eh
Final Single Point Energy -1601.28278699
Nuclear Repulsion 1149.17455492 Eh
Dispersion correction -0.011072548 Eh

Report data Creative Commons License
This HTML file Creative Commons License