Title: | 2-hydroxyquinoline_H2O_0_ACN_1_a_OptFreq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280386 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Haack, Alexander |
Formula: | C11H11N2O |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.406736 |
C1 | C2 | 1.375349 |
C1 | H17 | 1.083068 |
C2 | C3 | 1.398526 |
C2 | H7 | 1.083903 |
C3 | C4 | 1.402465 |
C3 | N15 | 1.385567 |
C4 | C8 | 1.425365 |
C4 | C5 | 1.410262 |
C5 | C6 | 1.371283 |
C5 | H9 | 1.083611 |
C6 | H10 | 1.082354 |
C8 | C11 | 1.359853 |
C8 | H13 | 1.084436 |
C11 | C12 | 1.417664 |
C11 | H14 | 1.080640 |
C12 | N15 | 1.332650 |
C12 | O18 | 1.298930 |
N15 | H16 | 1.012143 |
O18 | H19 | 1.000277 |
N20 | C21 | 1.145502 |
C21 | C22 | 1.457198 |
C22 | H23 | 1.090036 |
C22 | H25 | 1.089905 |
C22 | H24 | 1.089904 |
Value | Units | |
---|---|---|
Total Energy | -610.75325683 | Eh |
Nuclear Repulsion | 772.50560198 | Eh |
Electronic Energy | -1383.25885882 | Eh |
One Electron Energy | -2343.26501833 | Eh |
Two Electron Energy | 960.00615952 | Eh |
Potential Energy | -1218.71712883 | Eh |
Kinetic Energy | 607.96387199 | Eh |
Virial Ratio | 2.00458808 | |
Dispersion correction | -0.051107002 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -6.18974 | 4.60427 | -1.58547 |
y | 2.92082 | -2.55448 | 0.36634 |
z | 0.00076 | -0.00061 | 0.00015 |
μ [Debye] | 4.13613 |
Total Energy | -610.75325683 | Eh |
Nuclear Repulsion | 772.50560198 | Eh |
Zero point vibrational energy | 0.20244229 | Eh |
Dispersion correction | -0.051107002 | Eh |