Title: | /bare_ions 3-Bromoquinoline |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200859 |
Program: | Orca 5.0.1 - RELEASE |
Author: | Haack, Alexander |
Formula: | C9H7BrN |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
Br1 | C10 | 1.866876 |
N2 | C4 | 1.367523 |
N2 | C11 | 1.325111 |
N2 | H18 | 1.011376 |
C3 | C5 | 1.416014 |
C3 | C4 | 1.411236 |
C3 | C6 | 1.405750 |
C4 | C7 | 1.402453 |
C5 | C8 | 1.362821 |
C5 | H13 | 1.082167 |
C6 | C10 | 1.376566 |
C6 | H12 | 1.083383 |
C7 | C9 | 1.366631 |
C7 | H14 | 1.082856 |
C8 | C9 | 1.412496 |
C8 | H15 | 1.081412 |
C9 | H16 | 1.081908 |
C10 | C11 | 1.390104 |
C11 | H17 | 1.081217 |
Value | Units | |
---|---|---|
Total Energy | -2975.93300069 | Eh |
Nuclear Repulsion | 786.10539728 | Eh |
Electronic Energy | -3762.03839797 | Eh |
One Electron Energy | -5669.23830191 | Eh |
Two Electron Energy | 1907.19990395 | Eh |
Potential Energy | -5946.46273298 | Eh |
Kinetic Energy | 2970.52973230 | Eh |
Virial Ratio | 2.00181896 | |
Dispersion correction | -0.006002205 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 39.29724 | -36.85312 | 2.44411 |
y | 3.01922 | -1.83377 | 1.18545 |
z | 0.00044 | -0.00041 | 0.00003 |
μ [Debye] | 6.90461 |
Total Energy | -2975.93300069 | Eh |
Nuclear Repulsion | 786.10539728 | Eh |
Zero point vibrational energy | 0.14087284 | Eh |
Dispersion correction | -0.006002205 | Eh |