GENERAL INFO
| Title: | 2-ethylquinoline_H2O_1_IPA_1_b_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280426 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C14H22NO2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.414940 |
| C1 | C2 | 1.368896 |
| C1 | H17 | 1.083238 |
| C2 | C3 | 1.408365 |
| C2 | H7 | 1.082841 |
| C3 | C4 | 1.407019 |
| C3 | N15 | 1.370832 |
| C4 | C5 | 1.417150 |
| C4 | C8 | 1.412491 |
| C5 | C6 | 1.365677 |
| C5 | H9 | 1.083525 |
| C6 | H10 | 1.082602 |
| C8 | C11 | 1.370794 |
| C8 | H13 | 1.084564 |
| C11 | C12 | 1.403200 |
| C11 | H14 | 1.079503 |
| C12 | C18 | 1.504717 |
| C12 | N15 | 1.327902 |
| N15 | H16 | 1.043369 |
| C18 | C21 | 1.523685 |
| C18 | H20 | 1.094386 |
| C18 | H19 | 1.093748 |
| C21 | H24 | 1.091444 |
| C21 | H23 | 1.091311 |
| C21 | H22 | 1.089610 |
| C25 | C29 | 1.519611 |
| C25 | H28 | 1.092585 |
| C25 | H27 | 1.091731 |
| C25 | H26 | 1.091528 |
| C29 | C31 | 1.517635 |
| C29 | O35 | 1.441918 |
| C29 | H30 | 1.096008 |
| C31 | H33 | 1.093066 |
| C31 | H32 | 1.092436 |
| C31 | H34 | 1.090414 |
| O35 | H36 | 0.971781 |
| O37 | H39 | 0.960090 |
| O37 | H38 | 0.959968 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -747.27995584 | Eh |
| Nuclear Repulsion | 1221.82058895 | Eh |
| Electronic Energy | -1969.10054479 | Eh |
| One Electron Energy | -3426.42070719 | Eh |
| Two Electron Energy | 1457.32016240 | Eh |
| Potential Energy | -1493.83209137 | Eh |
| Kinetic Energy | 746.55213554 | Eh |
| Virial Ratio | 2.00097491 | |
| DLPNO-CCSD(T) CCSD Energy | -750.35315699 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -750.4858853 | |
| T1 diagnostic | 0.010634433 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.24620 | 11.44845 | -0.79775 |
| y | -14.19588 | 14.17018 | -0.02570 |
| z | -4.35467 | 5.02972 | 0.67505 |
| μ [Debye] | 2.65707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -747.27995584 | Eh |
| Nuclear Repulsion | 1221.82058895 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -750.35315699 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -750.4858853 |
Report data
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