Title: | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_1b |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200804 |
Program: | Orca 5.0.1 - RELEASE |
Author: | Haack, Alexander |
Formula: | C11H10BrN2 |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
Br1 | C10 | 1.868615 |
N2 | C4 | 1.366946 |
N2 | C11 | 1.326151 |
N2 | H18 | 1.011049 |
C3 | C5 | 1.416727 |
C3 | C4 | 1.412886 |
C3 | C6 | 1.403770 |
C4 | C7 | 1.402098 |
C5 | C8 | 1.362263 |
C5 | H13 | 1.082261 |
C6 | C10 | 1.377712 |
C6 | H12 | 1.083334 |
C7 | C9 | 1.366682 |
C7 | H14 | 1.083037 |
C8 | C9 | 1.413162 |
C8 | H15 | 1.081277 |
C9 | H16 | 1.081911 |
C10 | C11 | 1.388208 |
C11 | H17 | 1.080965 |
C19 | C21 | 1.454451 |
C19 | N20 | 1.146357 |
C21 | H22 | 1.088514 |
C21 | H23 | 1.088507 |
C21 | H24 | 1.088502 |
Value | Units | |
---|---|---|
Total Energy | -3108.71163857 | Eh |
Nuclear Repulsion | 1005.58268673 | Eh |
Electronic Energy | -4114.29432530 | Eh |
One Electron Energy | -6284.43909862 | Eh |
Two Electron Energy | 2170.14477332 | Eh |
Potential Energy | -6211.42950216 | Eh |
Kinetic Energy | 3102.71786359 | Eh |
Virial Ratio | 2.00193178 | |
Dispersion correction | -0.007611190 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 66.80085 | -64.78097 | 2.01988 |
y | 6.89433 | -5.54117 | 1.35316 |
z | 0.08369 | -0.08013 | 0.00356 |
μ [Debye] | 6.17974 |
Total Energy | -3108.71163857 | Eh |
Nuclear Repulsion | 1005.58268673 | Eh |
Zero point vibrational energy | 0.18717782 | Eh |
Dispersion correction | -0.007611190 | Eh |