GENERAL INFO
| Title: | 2-hydroxyquinoline_H2O_0_ACN_2_c_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280370 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C13H14N3O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.407857 |
| C1 | C2 | 1.374101 |
| C1 | H17 | 1.083200 |
| C2 | C3 | 1.401553 |
| C2 | H7 | 1.082624 |
| C3 | C4 | 1.402743 |
| C3 | N15 | 1.382712 |
| C4 | C8 | 1.424620 |
| C4 | C5 | 1.410832 |
| C5 | C6 | 1.370536 |
| C5 | H9 | 1.083735 |
| C6 | H10 | 1.082488 |
| C8 | C11 | 1.358868 |
| C8 | H13 | 1.084454 |
| C11 | C12 | 1.419791 |
| C11 | H14 | 1.080637 |
| C12 | N15 | 1.326647 |
| C12 | O18 | 1.304745 |
| N15 | H16 | 1.030578 |
| O18 | H19 | 0.992058 |
| N20 | C21 | 1.145668 |
| C21 | C22 | 1.457751 |
| C22 | H23 | 1.089897 |
| C22 | H25 | 1.089894 |
| C22 | H24 | 1.089859 |
| N26 | C27 | 1.146403 |
| C27 | C28 | 1.458602 |
| C28 | H29 | 1.089836 |
| C28 | H31 | 1.089836 |
| C28 | H30 | 1.089828 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -738.78896599 | Eh |
| Nuclear Repulsion | 1028.39806307 | Eh |
| Electronic Energy | -1767.18702906 | Eh |
| One Electron Energy | -3029.25332225 | Eh |
| Two Electron Energy | 1262.06629319 | Eh |
| Potential Energy | -1476.70839558 | Eh |
| Kinetic Energy | 737.91942958 | Eh |
| Virial Ratio | 2.00117836 | |
| DLPNO-CCSD(T) CCSD Energy | -741.68905405 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -741.82572308 | |
| T1 diagnostic | 0.012468365 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.36275 | 4.54671 | -1.81605 |
| y | -2.63352 | 2.68978 | 0.05626 |
| z | 0.24237 | -0.17779 | 0.06457 |
| μ [Debye] | 4.62115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -738.78896599 | Eh |
| Nuclear Repulsion | 1028.39806307 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -741.68905405 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -741.82572308 |
Report data
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