GENERAL INFO
| Title: | 2-ethylquinoline_H2O_0_IPA_2_a_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280429 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C17H28NO2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.415062 |
| C1 | C2 | 1.368876 |
| C1 | H17 | 1.083225 |
| C2 | C3 | 1.408398 |
| C2 | H7 | 1.082932 |
| C3 | C4 | 1.406990 |
| C3 | N15 | 1.370125 |
| C4 | C5 | 1.417097 |
| C4 | C8 | 1.412764 |
| C5 | C6 | 1.365814 |
| C5 | H9 | 1.083546 |
| C6 | H10 | 1.082633 |
| C8 | C11 | 1.370820 |
| C8 | H13 | 1.084588 |
| C11 | C12 | 1.403814 |
| C11 | H14 | 1.079579 |
| C12 | C18 | 1.504582 |
| C12 | N15 | 1.327205 |
| N15 | H16 | 1.048449 |
| C18 | C21 | 1.524040 |
| C18 | H19 | 1.095150 |
| C18 | H20 | 1.093914 |
| C21 | H23 | 1.091746 |
| C21 | H24 | 1.091199 |
| C21 | H22 | 1.089666 |
| C25 | C29 | 1.519206 |
| C25 | H27 | 1.092439 |
| C25 | H28 | 1.091905 |
| C25 | H26 | 1.091459 |
| C29 | C31 | 1.516996 |
| C29 | O35 | 1.441776 |
| C29 | H30 | 1.097229 |
| C31 | H32 | 1.092710 |
| C31 | H33 | 1.092413 |
| C31 | H34 | 1.090580 |
| O35 | H36 | 0.974475 |
| C37 | C41 | 1.518636 |
| C37 | H39 | 1.092884 |
| C37 | H40 | 1.092485 |
| C37 | H38 | 1.091381 |
| C41 | C43 | 1.516957 |
| C41 | O47 | 1.447031 |
| C41 | H42 | 1.095306 |
| C43 | H45 | 1.093290 |
| C43 | H44 | 1.091648 |
| C43 | H46 | 1.090571 |
| O47 | H48 | 0.960254 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -864.41748493 | Eh |
| Nuclear Repulsion | 1631.66943626 | Eh |
| Electronic Energy | -2496.08692119 | Eh |
| One Electron Energy | -4398.75451170 | Eh |
| Two Electron Energy | 1902.66759051 | Eh |
| Potential Energy | -1728.00320995 | Eh |
| Kinetic Energy | 863.58572502 | Eh |
| Virial Ratio | 2.00096315 | |
| DLPNO-CCSD(T) CCSD Energy | -868.04508288 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -868.19931724 | |
| T1 diagnostic | 0.010447182 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.64248 | 15.19907 | -0.44341 |
| y | -16.58144 | 17.30985 | 0.72841 |
| z | 0.96762 | -0.83336 | 0.13427 |
| μ [Debye] | 2.19424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -864.41748493 | Eh |
| Final Single Point Energy | -868.19931724 | |
| Nuclear Repulsion | 1631.66943626 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -868.04508288 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -868.19931724 |
Report data
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