GENERAL INFO

Title: Ethiofencarb_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384288
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 C6 1.819631
S1 C11 1.811788
O2 C14 1.362645
O2 C7 1.378175
O3 C14 1.199269
N4 C14 1.348607
N4 C15 1.439415
N4 H27 1.005328
C5 C6 1.501463
C5 C7 1.389161
C5 C8 1.394428
C6 H16 1.091947
C6 H17 1.087983
C7 C9 1.387721
C8 C10 1.381482
C8 H18 1.082909
C9 H19 1.081575
C9 C12 1.381735
C10 H22 1.081626
C10 C12 1.388942
C11 H20 1.091838
C11 H21 1.091307
C11 C13 1.517389
C12 H23 1.081664
C13 H24 1.089268
C13 H25 1.091236
C13 H26 1.088987
C15 H30 1.091770
C15 H29 1.085961
C15 H28 1.089831

Total SCF energy

Value Units
Total Energy -1031.69280641 Eh
Nuclear Repulsion 1120.16369838 Eh
Electronic Energy -2151.85650480 Eh
One Electron Energy -3635.71728204 Eh
Two Electron Energy 1483.86077724 Eh
Potential Energy -2059.95835505 Eh
Kinetic Energy 1028.26554863 Eh
Virial Ratio 2.00333305
Dispersion correction -0.013012316 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.32079 -5.48607 0.83472
y 4.99969 -4.63961 0.36008
z -4.68807 3.88686 -0.80121
μ [Debye] 3.08003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.69280641 Eh
Final Single Point Energy -1031.70581873
Nuclear Repulsion 1120.16369838 Eh
Dispersion correction -0.013012316 Eh

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