GENERAL INFO

Title: Ethiofencarb_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384285
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 1.820394
S1 C11 1.819076
O2 C7 1.371845
O2 C14 1.364637
O3 C14 1.199816
N4 C14 1.347993
N4 H27 1.004972
N4 C15 1.440804
C5 C7 1.392538
C5 C8 1.390373
C5 C6 1.496899
C6 H16 1.091581
C6 H17 1.091401
C7 C9 1.382770
C8 H18 1.083514
C8 C10 1.386494
C9 C12 1.386709
C9 H19 1.081186
C10 H22 1.081651
C10 C12 1.385679
C11 H21 1.092385
C11 H20 1.091312
C11 C13 1.518333
C12 H23 1.081656
C13 H26 1.088209
C13 H25 1.087491
C13 H24 1.091851
C15 H30 1.088355
C15 H29 1.092932
C15 H28 1.087453

Total SCF energy

Value Units
Total Energy -1031.69275804 Eh
Nuclear Repulsion 1165.23630111 Eh
Electronic Energy -2196.92905915 Eh
One Electron Energy -3726.25258938 Eh
Two Electron Energy 1529.32353023 Eh
Potential Energy -2059.96873351 Eh
Kinetic Energy 1028.27597547 Eh
Virial Ratio 2.00332283
Dispersion correction -0.014905215 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.26594 -0.43122 -0.16527
y 5.61249 -5.36389 0.24860
z 5.50291 -6.03218 -0.52928
μ [Debye] 1.54455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.69275804 Eh
Final Single Point Energy -1031.70766325
Nuclear Repulsion 1165.23630111 Eh
Dispersion correction -0.014905215 Eh

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