GENERAL INFO

Title: constrB19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484734
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 C2 1.396131
C1 N25 1.474303
C1 C6 1.400189
C2 C28 1.438523
C2 C3 1.382355
C3 H7 1.084344
C3 C4 1.415552
C4 C9 1.401765
C4 C5 1.415729
C5 H8 1.082037
C5 C6 1.379655
C6 C30 1.438863
C9 H10 1.089703
C9 C24 1.457193
H11 C24 1.095382
H12 C24 1.089098
C13 C24 1.529830
C13 C15 1.392720
C13 C14 1.392633
C14 H17 1.085973
C14 C16 1.388399
C15 H19 1.084904
C15 C18 1.386071
C16 C20 1.389780
C16 H21 1.083517
C18 C20 1.390707
C18 H22 1.083564
C20 H23 1.083695
N25 O27 1.205022
N25 O26 1.204653
C28 N29 1.147768
C30 N31 1.147781

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -930.53669908051529 Eh
Nuclear Repulsion 1429.43505232972370 Eh
Electronic Energy -2359.97175636402517 Eh
One Electron Energy -4076.34792608918815 Eh
Two Electron Energy 1716.37616972516321 Eh
Potential Energy -1857.24860615361922 Eh
Kinetic Energy 926.71190707310404 Eh
Virial Ratio 2.00412727189347

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.760211686 -1.122795758 1.637415929
y 29.596093489 -25.369048360 4.227045129
z 1.018254368 -0.125874709 0.892379659
μ [Debye] 11.743377139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.53669908 Eh
Dispersion correction -0.07972251 Eh
Final Single Point Energy -930.61775108 Eh
Nuclear Repulsion 1429.43505233 Eh

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