GENERAL INFO

Title: Ethiofencarb_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384286
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 1.820674
S1 C11 1.812112
O2 C14 1.362290
O2 C7 1.377865
O3 C14 1.199278
N4 C14 1.348719
N4 C15 1.438982
N4 H27 1.005072
C5 C6 1.500161
C5 C7 1.389174
C5 C8 1.394535
C6 H16 1.091411
C6 H17 1.088424
C7 C9 1.387534
C8 C10 1.381490
C8 H18 1.083142
C9 H19 1.081722
C9 C12 1.381750
C10 H22 1.081633
C10 C12 1.389023
C11 H20 1.091713
C11 H21 1.091273
C11 C13 1.517866
C12 H23 1.081648
C13 H25 1.088938
C13 H24 1.091605
C13 H26 1.089556
C15 H30 1.091148
C15 H29 1.085957
C15 H28 1.090729

Total SCF energy

Value Units
Total Energy -1031.69289371 Eh
Nuclear Repulsion 1124.11424597 Eh
Electronic Energy -2155.80713968 Eh
One Electron Energy -3643.58533106 Eh
Two Electron Energy 1487.77819138 Eh
Potential Energy -2059.95567752 Eh
Kinetic Energy 1028.26278380 Eh
Virial Ratio 2.00333583
Dispersion correction -0.013255311 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.55635 -6.68722 0.86913
y 5.18093 -4.81838 0.36255
z -3.74859 3.01461 -0.73398
μ [Debye] 3.03482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.69289371 Eh
Final Single Point Energy -1031.70614902
Nuclear Repulsion 1124.11424597 Eh
Dispersion correction -0.013255311 Eh

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