GENERAL INFO
| Title: | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_2_a_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280412 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C18H30NO3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.420581 |
| C1 | C2 | 1.369764 |
| C1 | H16 | 1.080703 |
| C2 | C3 | 1.404414 |
| C2 | H7 | 1.083194 |
| C3 | C4 | 1.408130 |
| C3 | N14 | 1.372948 |
| C4 | C8 | 1.419233 |
| C4 | C5 | 1.405253 |
| C5 | C6 | 1.378779 |
| C5 | H9 | 1.082787 |
| C6 | O45 | 1.341428 |
| C8 | C10 | 1.366699 |
| C8 | H12 | 1.084309 |
| C10 | C11 | 1.408236 |
| C10 | H13 | 1.081509 |
| C11 | C41 | 1.496603 |
| C11 | N14 | 1.321792 |
| N14 | H15 | 1.047853 |
| C17 | C21 | 1.519280 |
| C17 | H19 | 1.092466 |
| C17 | H20 | 1.091940 |
| C17 | H18 | 1.091432 |
| C21 | C23 | 1.517017 |
| C21 | O27 | 1.441649 |
| C21 | H22 | 1.097339 |
| C23 | H24 | 1.092592 |
| C23 | H25 | 1.092385 |
| C23 | H26 | 1.090634 |
| O27 | H28 | 0.974842 |
| C29 | C33 | 1.518548 |
| C29 | H31 | 1.092956 |
| C29 | H32 | 1.092308 |
| C29 | H30 | 1.091381 |
| C33 | C35 | 1.517011 |
| C33 | O39 | 1.447203 |
| C33 | H34 | 1.095400 |
| C35 | H37 | 1.093176 |
| C35 | H36 | 1.091690 |
| C35 | H38 | 1.090592 |
| O39 | H40 | 0.960248 |
| C41 | H42 | 1.093159 |
| C41 | H43 | 1.090653 |
| C41 | H44 | 1.088520 |
| O45 | C46 | 1.435097 |
| C46 | C49 | 1.511463 |
| C46 | H47 | 1.094708 |
| C46 | H48 | 1.094654 |
| C49 | H51 | 1.091165 |
| C49 | H50 | 1.090467 |
| C49 | H52 | 1.090439 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -978.35164579 | Eh |
| Nuclear Repulsion | 1862.16359006 | Eh |
| Electronic Energy | -2840.51523585 | Eh |
| One Electron Energy | -5013.46815077 | Eh |
| Two Electron Energy | 2172.95291492 | Eh |
| Potential Energy | -1955.73495247 | Eh |
| Kinetic Energy | 977.38330667 | Eh |
| Virial Ratio | 2.00099075 | |
| DLPNO-CCSD(T) CCSD Energy | -982.39196919 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -982.56208508 | |
| T1 diagnostic | 0.010418777 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.89432 | 8.41003 | -1.48429 |
| y | -19.82055 | 19.71623 | -0.10432 |
| z | 1.71930 | -1.78763 | -0.06834 |
| μ [Debye] | 3.78606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -978.35164579 | Eh |
| Nuclear Repulsion | 1862.16359006 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -982.39196919 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -982.56208508 |
Report data
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