GENERAL INFO
| Title: | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_1_a_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280410 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C15H24NO3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.419619 |
| C1 | C2 | 1.370366 |
| C1 | H16 | 1.080644 |
| C2 | C3 | 1.403161 |
| C2 | H7 | 1.083276 |
| C3 | C4 | 1.407594 |
| C3 | N14 | 1.376180 |
| C4 | C8 | 1.420662 |
| C4 | C5 | 1.404248 |
| C5 | C6 | 1.379548 |
| C5 | H9 | 1.082773 |
| C6 | O21 | 1.340952 |
| C8 | C10 | 1.364995 |
| C8 | H12 | 1.084275 |
| C10 | C11 | 1.409473 |
| C10 | H13 | 1.081745 |
| C11 | C17 | 1.495106 |
| C11 | N14 | 1.321298 |
| N14 | H15 | 1.036445 |
| C17 | H19 | 1.092409 |
| C17 | H20 | 1.090601 |
| C17 | H18 | 1.088597 |
| O21 | C22 | 1.435372 |
| C22 | C25 | 1.511418 |
| C22 | H24 | 1.094681 |
| C22 | H23 | 1.094665 |
| C25 | H27 | 1.091172 |
| C25 | H28 | 1.090445 |
| C25 | H26 | 1.090432 |
| C29 | C33 | 1.518513 |
| C29 | H31 | 1.093142 |
| C29 | H32 | 1.092027 |
| C29 | H30 | 1.091358 |
| C33 | C35 | 1.516352 |
| C33 | O39 | 1.446559 |
| C33 | H34 | 1.095664 |
| C35 | H37 | 1.092847 |
| C35 | H36 | 1.091827 |
| C35 | H38 | 1.090612 |
| O39 | H40 | 0.959830 |
| O41 | H43 | 0.981895 |
| O41 | H42 | 0.958643 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.21570695 | Eh |
| Nuclear Repulsion | 1393.93167238 | Eh |
| Electronic Energy | -2255.14737933 | Eh |
| One Electron Energy | -3924.37706817 | Eh |
| Two Electron Energy | 1669.22968883 | Eh |
| Potential Energy | -1721.55696576 | Eh |
| Kinetic Energy | 860.34125881 | Eh |
| Virial Ratio | 2.00101640 | |
| DLPNO-CCSD(T) CCSD Energy | -864.69934644 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -864.84793052 | |
| T1 diagnostic | 0.010600103 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.27626 | 7.81386 | -1.46241 |
| y | -16.22830 | 15.39389 | -0.83441 |
| z | -11.71267 | 11.61053 | -0.10214 |
| μ [Debye] | 4.28752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.21570695 | Eh |
| Final Single Point Energy | -864.84793052 | |
| Nuclear Repulsion | 1393.93167238 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -864.69934644 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -864.84793052 |
Report data
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