Title: | 3-Bromoquinoline_ACN_1a |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216818 |
Program: | Orca 5.0.1 - RELEASE |
Author: | Haack, Alexander |
Formula: | C11H10BrN2 |
Calculation type: | Geometry optimization |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
Br1 | C10 | 1.869272 |
N2 | C4 | 1.364506 |
N2 | C11 | 1.318496 |
N2 | H18 | 1.037115 |
C3 | C5 | 1.415649 |
C3 | C4 | 1.410273 |
C3 | C6 | 1.407587 |
C4 | C7 | 1.404868 |
C5 | C8 | 1.362959 |
C5 | H13 | 1.082223 |
C6 | C10 | 1.372928 |
C6 | H12 | 1.083185 |
C7 | C9 | 1.365641 |
C7 | H14 | 1.082140 |
C8 | C9 | 1.412767 |
C8 | H15 | 1.081493 |
C9 | H16 | 1.081865 |
C10 | C11 | 1.394210 |
C11 | H17 | 1.081453 |
C19 | C21 | 1.451609 |
C19 | N20 | 1.144869 |
C21 | H24 | 1.088707 |
C21 | H22 | 1.088698 |
C21 | H23 | 1.088671 |
Value | Units | |
---|---|---|
Total Energy | -3108.72932812 | Eh |
Nuclear Repulsion | 1043.65411129 | Eh |
Electronic Energy | -4152.38343941 | Eh |
One Electron Energy | -6360.44558154 | Eh |
Two Electron Energy | 2208.06214213 | Eh |
Potential Energy | -6211.45808420 | Eh |
Kinetic Energy | 3102.72875608 | Eh |
Virial Ratio | 2.00193397 | |
Dispersion correction | -0.008126057 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.95678 | 4.64918 | -1.30759 |
y | 50.41003 | -47.38472 | 3.02531 |
z | 0.09873 | -0.08502 | 0.01371 |
μ [Debye] | 8.37733 |
Total Energy | -3108.72932812 | Eh |
Nuclear Repulsion | 1043.65411129 | Eh |
Zero point vibrational energy | 0.18748502 | Eh |
Dispersion correction | -0.008126057 | Eh |