Title: | 3-Bromoquinoline_ACN_3a |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216812 |
Program: | Orca 5.0.1 - RELEASE |
Author: | Haack, Alexander |
Formula: | C15H16BrN4 |
Calculation type: | Geometry optimization |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
Br1 | C10 | 1.869752 |
N2 | C4 | 1.368046 |
N2 | C11 | 1.310876 |
N2 | H18 | 1.031417 |
C3 | C6 | 1.413578 |
C3 | C5 | 1.412997 |
C3 | C4 | 1.405445 |
C4 | C7 | 1.403414 |
C5 | C8 | 1.364977 |
C5 | H13 | 1.082421 |
C6 | C10 | 1.364045 |
C6 | H12 | 1.082961 |
C7 | C9 | 1.367176 |
C7 | H14 | 1.082049 |
C8 | C9 | 1.409786 |
C8 | H15 | 1.081548 |
C9 | H16 | 1.081887 |
C10 | C11 | 1.399685 |
C11 | H17 | 1.077524 |
C19 | C21 | 1.452323 |
C19 | N20 | 1.144568 |
C21 | H24 | 1.088581 |
C21 | H22 | 1.088550 |
C21 | H23 | 1.088549 |
C25 | C27 | 1.454533 |
C25 | N26 | 1.146358 |
C27 | H29 | 1.088513 |
C27 | H30 | 1.088495 |
C27 | H28 | 1.088484 |
C31 | C33 | 1.454543 |
C31 | N32 | 1.146433 |
C33 | H36 | 1.088522 |
C33 | H35 | 1.088499 |
C33 | H34 | 1.088492 |
Value | Units | |
---|---|---|
Total Energy | -3374.28374381 | Eh |
Nuclear Repulsion | 1742.57685666 | Eh |
Electronic Energy | -5116.86060046 | Eh |
One Electron Energy | -8111.23377361 | Eh |
Two Electron Energy | 2994.37317315 | Eh |
Potential Energy | -6741.40924123 | Eh |
Kinetic Energy | 3367.12549742 | Eh |
Virial Ratio | 2.00212592 | |
Dispersion correction | -0.013823177 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 42.41564 | -40.21760 | 2.19803 |
y | 2.50888 | -2.39275 | 0.11614 |
z | 3.54049 | -4.19083 | -0.65034 |
μ [Debye] | 5.83384 |
Total Energy | -3374.28374381 | Eh |
Nuclear Repulsion | 1742.57685666 | Eh |
Zero point vibrational energy | 0.28028334 | Eh |
Dispersion correction | -0.013823177 | Eh |