GENERAL INFO

Title: Ethiofencarb_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384287
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 1.812054
S1 C6 1.819829
O2 C14 1.362429
O2 C7 1.377814
O3 C14 1.199221
N4 C14 1.348618
N4 C15 1.439373
N4 H27 1.005006
C5 C6 1.500769
C5 C7 1.389148
C5 C8 1.394487
C6 H17 1.091705
C6 H16 1.088145
C7 C9 1.387506
C8 C10 1.381655
C8 H18 1.083079
C9 H19 1.081783
C9 C12 1.381545
C10 H22 1.081664
C10 C12 1.389020
C11 H21 1.091904
C11 H20 1.091252
C11 C13 1.517660
C12 H23 1.081633
C13 H24 1.089020
C13 H25 1.091533
C13 H26 1.089256
C15 H28 1.091727
C15 H29 1.086111
C15 H30 1.089903

Total SCF energy

Value Units
Total Energy -1031.69287256 Eh
Nuclear Repulsion 1122.44522275 Eh
Electronic Energy -2154.13809531 Eh
One Electron Energy -3640.26472395 Eh
Two Electron Energy 1486.12662864 Eh
Potential Energy -2059.95808651 Eh
Kinetic Energy 1028.26521395 Eh
Virial Ratio 2.00333344
Dispersion correction -0.013157629 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.14011 -6.24323 0.89688
y 5.27479 -4.89015 0.38464
z 3.62079 -2.88336 0.73743
μ [Debye] 3.10905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.69287256 Eh
Final Single Point Energy -1031.70603019
Nuclear Repulsion 1122.44522275 Eh
Dispersion correction -0.013157629 Eh

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