Title: | 2-hydroxyquinoline_H2O_0_ACN_1_b_Ehigh |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280372 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Haack, Alexander |
Formula: | C11H11N2O |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.409586 |
C1 | C2 | 1.373271 |
C1 | H17 | 1.083156 |
C2 | C3 | 1.401767 |
C2 | H7 | 1.082569 |
C3 | C4 | 1.404981 |
C3 | N15 | 1.381662 |
C4 | C8 | 1.420046 |
C4 | C5 | 1.412764 |
C5 | C6 | 1.369101 |
C5 | H9 | 1.083565 |
C6 | H10 | 1.082435 |
C8 | C11 | 1.363575 |
C8 | H13 | 1.084339 |
C11 | C12 | 1.410282 |
C11 | H14 | 1.082194 |
C12 | O18 | 1.323528 |
C12 | N15 | 1.321633 |
N15 | H16 | 1.035817 |
O18 | H19 | 0.963039 |
N20 | C21 | 1.146399 |
C21 | C22 | 1.458155 |
C22 | H23 | 1.089931 |
C22 | H25 | 1.089869 |
C22 | H24 | 1.089862 |
Value | Units | |
---|---|---|
Total Energy | -606.78380104 | Eh |
Nuclear Repulsion | 792.04277615 | Eh |
Electronic Energy | -1398.82657719 | Eh |
One Electron Energy | -2380.78062464 | Eh |
Two Electron Energy | 981.95404745 | Eh |
Potential Energy | -1212.87151103 | Eh |
Kinetic Energy | 606.08770999 | Eh |
Virial Ratio | 2.00114850 | |
DLPNO-CCSD(T) CCSD Energy | -609.15235405 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -609.26539426 | |
T1 diagnostic | 0.012514977 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.39352 | 4.58677 | -0.80675 |
y | -3.05817 | 3.89695 | 0.83878 |
z | 0.00130 | -0.00128 | 0.00002 |
μ [Debye] | 2.95811 |
Total Energy | -606.78380104 | Eh |
Nuclear Repulsion | 792.04277615 | Eh |
DLPNO-CCSD(T) CCSD Energy | -609.15235405 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -609.26539426 |