GENERAL INFO

Title: constrA19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484710
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H10N3O2
Calculation type: Geometry optimization Restricted
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.390558
C1 N25 1.477765
C1 C2 1.389347
C2 C3 1.393721
C2 C30 1.440001
C3 C4 1.388493
C3 H7 1.083789
C4 C9 1.524248
C4 C5 1.388060
C5 H8 1.084293
C5 C6 1.393526
C6 C28 1.440222
C9 H10 1.088585
C9 C24 1.479798
C9 H11 1.094807
H12 C24 1.089522
C13 C15 1.429952
C13 C24 1.378092
C13 C14 1.430238
C14 H17 1.084833
C14 C16 1.371795
C15 H19 1.082496
C15 C18 1.368710
C16 C20 1.398034
C16 H21 1.082687
C18 C20 1.403858
C18 H22 1.082820
C20 H23 1.085406
N25 O27 1.209514
N25 O26 1.208160
C28 N29 1.148072
C30 N31 1.147975

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -930.55928916321864 Eh
Nuclear Repulsion 1428.12577254756570 Eh
Electronic Energy -2358.68504644330369 Eh
One Electron Energy -4075.24814947776667 Eh
Two Electron Energy 1716.56310303446321 Eh
Potential Energy -1857.28293001296743 Eh
Kinetic Energy 926.72364084974879 Eh
Virial Ratio 2.00413893435367

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 5.523441366 -3.648356360 1.875085006
y 27.876457026 -19.480649399 8.395807627
z 1.718109599 -1.363257827 0.354851772
μ [Debye] 21.884784728

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.55928916 Eh
Dispersion correction -0.0797141 Eh
Final Single Point Energy -930.64003796 Eh
Nuclear Repulsion 1428.12577255 Eh

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