GENERAL INFO

Title: SP_B19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484586
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H10N3O2
Calculation type: Single point
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 N25 1.477757
C1 C2 1.392071
C1 C6 1.388354
C2 C3 1.390370
C2 C28 1.440013
C3 C4 1.391844
C3 H7 1.084129
C4 C9 1.487005
C4 C5 1.388209
C5 H8 1.082897
C5 C6 1.394981
C6 C30 1.439847
C9 C13 1.662535
C9 H10 1.083805
C9 C24 1.432354
H11 C24 1.081972
H12 C24 1.082213
C13 C15 1.420680
C13 C24 1.588699
C13 C14 1.420459
C14 H17 1.084223
C14 C16 1.371523
C15 H19 1.085448
C15 C18 1.372698
C16 C20 1.399730
C16 H21 1.082786
C18 C20 1.398289
C18 H22 1.082722
C20 H23 1.085191
N25 O26 1.207784
N25 O27 1.209098
C28 N29 1.147946
C30 N31 1.147988

Total SCF energy

Value Units
Total Energy -930.58194430505364 Eh
Nuclear Repulsion 1485.76546256917823 Eh
Electronic Energy -2416.34740603555474 Eh
One Electron Energy -4189.52676508661716 Eh
Two Electron Energy 1773.17935905106219 Eh
Potential Energy -1857.40825639443392 Eh
Kinetic Energy 926.82631208938017 Eh
Virial Ratio 2.00405214242052

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.857247953 -1.020440360 0.836807593
y 26.932748341 -19.242652387 7.690095954
z -2.003603248 1.522398332 -0.481204917
μ [Debye] 19.700062846

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.58194431 Eh
Dispersion correction -0.08114109 Eh
Final Single Point Energy -930.6630854 Eh
Nuclear Repulsion 1485.76546257 Eh

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