GENERAL INFO

Title: Methidathion_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382215
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H11N2O4PS3
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 P4 2.077229
S1 C11 1.837142
S2 C12 1.795697
S2 C13 1.740406
S3 P4 1.911304
P4 O6 1.601819
P4 O5 1.607290
O5 C14 1.420746
O6 C15 1.427773
O7 C13 1.314834
O7 C16 1.424627
O8 C12 1.196159
N9 N10 1.359628
N9 C12 1.370311
N9 C11 1.426227
N10 C13 1.270824
C11 H17 1.086360
C11 H18 1.090153
C14 H19 1.090585
C14 H20 1.092317
C14 H21 1.087019
C15 H24 1.091008
C15 H22 1.089993
C15 H23 1.086589
C16 H25 1.085801
C16 H27 1.090609
C16 H26 1.090500

Total SCF energy

Value Units
Total Energy -2181.76451837 Eh
Nuclear Repulsion 1841.49272802 Eh
Electronic Energy -4023.25724639 Eh
One Electron Energy -6671.58170229 Eh
Two Electron Energy 2648.32445590 Eh
Potential Energy -4358.29835978 Eh
Kinetic Energy 2176.53384140 Eh
Virial Ratio 2.00240321
Dispersion correction -0.014805769 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.74049 -1.60492 -0.86443
y 0.64409 -0.53277 0.11132
z 0.01427 -0.30200 -0.28773
μ [Debye] 2.33294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76451837 Eh
Final Single Point Energy -2181.77932414
Nuclear Repulsion 1841.49272802 Eh
Dispersion correction -0.014805769 Eh

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