GENERAL INFO

Title: dithianon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400351
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H4N2O2S2
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 C9 1.756318
S1 C17 1.758686
S2 C18 1.758740
S2 C10 1.756281
O3 C11 1.205707
O4 C12 1.205715
N5 C19 1.151429
N6 C20 1.151458
C7 C11 1.479760
C7 C13 1.389085
C7 C8 1.396481
C8 C12 1.479743
C8 C14 1.389092
C9 C11 1.487631
C9 C10 1.336893
C10 C12 1.487659
C13 C15 1.384930
C13 H21 1.081343
C14 C16 1.384926
C14 H22 1.081345
C15 C16 1.388425
C15 H23 1.081564
C16 H24 1.081564
C17 C19 1.420433
C17 C18 1.344020
C18 C20 1.420461

Total SCF energy

Value Units
Total Energy -1592.22574835 Eh
Nuclear Repulsion 1634.10800725 Eh
Electronic Energy -3226.33375560 Eh
One Electron Energy -5426.76664618 Eh
Two Electron Energy 2200.43289058 Eh
Potential Energy -3180.05477133 Eh
Kinetic Energy 1587.82902298 Eh
Virial Ratio 2.00276902
Dispersion correction -0.010967927 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.81515 -14.67723 3.13791
y 0.00031 -0.00015 0.00017
z 2.49044 -3.09359 -0.60316
μ [Debye] 8.12195

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1592.22574835 Eh
Final Single Point Energy -1592.23671628
Nuclear Repulsion 1634.10800725 Eh
Dispersion correction -0.010967927 Eh

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