GENERAL INFO
| Title: | 2-hydroxyquinoline_H2O_1_ACN_0_a_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280369 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C9H10NO2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.407215 |
| C1 | C2 | 1.375206 |
| C1 | H17 | 1.083062 |
| C2 | C3 | 1.398540 |
| C2 | H7 | 1.083891 |
| C3 | C4 | 1.403047 |
| C3 | N15 | 1.385495 |
| C4 | C8 | 1.423964 |
| C4 | C5 | 1.410824 |
| C5 | C6 | 1.370900 |
| C5 | H9 | 1.083580 |
| C6 | H10 | 1.082346 |
| C8 | C11 | 1.361399 |
| C8 | H13 | 1.084461 |
| C11 | C12 | 1.415308 |
| C11 | H14 | 1.081077 |
| C12 | N15 | 1.331570 |
| C12 | O18 | 1.303879 |
| N15 | H16 | 1.012310 |
| O18 | H19 | 0.995444 |
| O20 | H22 | 0.961697 |
| O20 | H21 | 0.961696 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -550.86715399 | Eh |
| Nuclear Repulsion | 661.58527012 | Eh |
| Electronic Energy | -1212.45242410 | Eh |
| One Electron Energy | -2048.79006115 | Eh |
| Two Electron Energy | 836.33763705 | Eh |
| Potential Energy | -1101.13553933 | Eh |
| Kinetic Energy | 550.26838534 | Eh |
| Virial Ratio | 2.00108814 | |
| DLPNO-CCSD(T) CCSD Energy | -552.97452036 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -553.07171683 | |
| T1 diagnostic | 0.012210924 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.45178 | -1.66809 | 1.78369 |
| y | 1.78189 | -1.58766 | 0.19422 |
| z | -0.00038 | 0.00016 | -0.00023 |
| μ [Debye] | 4.56057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -550.86715399 | Eh |
| Nuclear Repulsion | 661.58527012 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -552.97452036 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -553.07171683 |
Report data
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