GENERAL INFO

Title: Ethiofencarb_CONF87_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384275
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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 C11 1.814781
S1 C6 1.816119
O2 C14 1.359624
O2 C7 1.379089
O3 C14 1.200980
N4 C15 1.439046
N4 H27 1.004992
N4 C14 1.348584
C5 C6 1.503679
C5 C8 1.394119
C5 C7 1.389300
C6 H17 1.092276
C6 H16 1.089066
C7 C9 1.387172
C8 C10 1.382129
C8 H18 1.082871
C9 C12 1.382111
C9 H19 1.082011
C10 H22 1.081723
C10 C12 1.388838
C11 H21 1.091430
C11 H20 1.090586
C11 C13 1.518506
C12 H23 1.081707
C13 H25 1.090118
C13 H26 1.089926
C13 H24 1.090366
C15 H28 1.086050
C15 H29 1.090205
C15 H30 1.091590

Total SCF energy

Value Units
Total Energy -1031.69320623 Eh
Nuclear Repulsion 1125.37772592 Eh
Electronic Energy -2157.07093215 Eh
One Electron Energy -3646.38049553 Eh
Two Electron Energy 1489.30956338 Eh
Potential Energy -2059.94955549 Eh
Kinetic Energy 1028.25634925 Eh
Virial Ratio 2.00334241
Dispersion correction -0.012959844 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.96844 -5.10462 0.86382
y 5.30327 -5.86916 -0.56589
z 4.68098 -5.32028 -0.63929
μ [Debye] 3.08713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.69320623 Eh
Final Single Point Energy -1031.70616608
Nuclear Repulsion 1125.37772592 Eh
Dispersion correction -0.012959844 Eh

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