GENERAL INFO

Title: Demeton-S-methyl_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385411
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 1.834567
S1 P3 2.093023
S2 C9 1.819740
S2 C8 1.811197
P3 O4 1.602266
P3 O6 1.471529
P3 O5 1.589755
O4 C11 1.422173
O5 C12 1.419166
C7 C8 1.517041
C7 H14 1.089464
C7 H13 1.087522
C8 H16 1.088653
C8 H15 1.090585
C9 C10 1.516682
C9 H17 1.091143
C9 H18 1.090596
C10 H19 1.088838
C10 H20 1.089075
C10 H21 1.091066
C11 H22 1.090107
C11 H24 1.087210
C11 H23 1.092466
C12 H27 1.090274
C12 H26 1.087300
C12 H25 1.092254

Total SCF energy

Value Units
Total Energy -1601.27140889 Eh
Nuclear Repulsion 1156.50849556 Eh
Electronic Energy -2757.77990445 Eh
One Electron Energy -4505.78998270 Eh
Two Electron Energy 1748.01007824 Eh
Potential Energy -3198.33032568 Eh
Kinetic Energy 1597.05891679 Eh
Virial Ratio 2.00263766
Dispersion correction -0.011364199 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.31542 6.41823 1.10281
y -4.32398 4.67444 0.35046
z 2.15746 -1.70621 0.45125
μ [Debye] 3.15699

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.27140889 Eh
Final Single Point Energy -1601.28277309
Nuclear Repulsion 1156.50849556 Eh
Dispersion correction -0.011364199 Eh

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