Title: Dimpropyridaz_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348947
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C16H23N5O
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
O1 C16 1.212860
N2 N3 1.334428
N2 C7 1.454985
N2 C10 1.344577
N3 C14 1.308428
N4 C16 1.388104
N4 C17 1.463337
N4 C18 1.394231
N5 C21 1.314849
N5 N6 1.313717
N6 C22 1.319057
C7 H23 1.093681
C7 C9 1.522981
C7 C8 1.537070
C8 C11 1.526361
C8 H24 1.094685
C8 C12 1.526047
C9 H26 1.089240
C9 H25 1.088299
C9 H27 1.089765
C10 C15 1.486729
C10 C13 1.386936
C11 H29 1.090089
C11 H28 1.089591
C11 H30 1.092977
C12 H33 1.089900
C12 H31 1.093672
C12 H32 1.090285
C13 C14 1.411135
C13 C16 1.466573
C14 H34 1.079047
C15 H36 1.085276
C15 H37 1.091215
C15 H35 1.091140
C17 H39 1.089621
C17 H38 1.089599
C17 C19 1.519894
C18 C21 1.402937
C18 C20 1.380097
C19 H40 1.090614
C19 H41 1.090103
C19 H42 1.088679
C20 H43 1.081850
C20 C22 1.389655
C21 H44 1.082749
C22 H45 1.083056

Total SCF energy

Value Units
Total Energy -972.58988401 Eh
Nuclear Repulsion 1880.69346863 Eh
Electronic Energy -2853.28335263 Eh
One Electron Energy -5055.12836411 Eh
Two Electron Energy 2201.84501147 Eh
Potential Energy -1940.93642425 Eh
Kinetic Energy 968.34654025 Eh
Virial Ratio 2.00438205
Dispersion correction -0.024052878 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -19.86614 19.79991 -0.06623
y -5.66358 4.71102 -0.95256
z 0.37270 -0.63610 -0.26340
μ [Debye] 2.51770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -972.58988401 Eh
Final Single Point Energy -972.61393688
Nuclear Repulsion 1880.69346863 Eh
Dispersion correction -0.024052878 Eh

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