GENERAL INFO
| Title: | /SupportingStructures/Benchmark/dlpno_ccpVTZ Hemiaminal |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23233 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Pérez-Soto, Raúl |
| Formula: | C11H17NO |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.398902 |
| C1 | C2 | 1.398883 |
| C1 | H22 | 1.086635 |
| C2 | C3 | 1.400372 |
| C2 | H7 | 1.087522 |
| C3 | C16 | 1.521560 |
| C3 | C4 | 1.402491 |
| C4 | C5 | 1.397679 |
| C4 | H8 | 1.086234 |
| C5 | C6 | 1.399932 |
| C5 | H23 | 1.086742 |
| C6 | H9 | 1.086539 |
| N10 | C11 | 1.469079 |
| N10 | C16 | 1.432100 |
| N10 | H14 | 1.017793 |
| C11 | C19 | 1.536645 |
| C11 | H13 | 1.098388 |
| C11 | H12 | 1.097360 |
| H15 | O18 | 0.970893 |
| C16 | O18 | 1.456213 |
| C16 | H17 | 1.098227 |
| C19 | C24 | 1.533536 |
| C19 | H21 | 1.100346 |
| C19 | H20 | 1.095040 |
| C24 | C27 | 1.532381 |
| C24 | H25 | 1.099356 |
| C24 | H26 | 1.099321 |
| C27 | H30 | 1.097291 |
| C27 | H28 | 1.097196 |
| C27 | H29 | 1.096494 |
Solvation input
| CPCM Dielectric | -0.01498511Eh |
Parameters: |
|
| Epsilon | 8.9300 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| O | 2.1140 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -555.96389988 | Eh |
| Nuclear Repulsion | 765.43857820 | Eh |
| Electronic Energy | -1321.40247808 | Eh |
| One Electron Energy | -2274.35039209 | Eh |
| Two Electron Energy | 952.94791401 | Eh |
| Potential Energy | -1110.89636735 | Eh |
| Kinetic Energy | 554.93246747 | Eh |
| Virial Ratio | 2.00185866 | |
| DLPNO-CCSD(T) CCSD Energy | -558.29845871 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -558.40079905 | |
| T1 diagnostic | 0.009248286 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.50741 | 18.81997 | 0.31257 |
| y | -1.15636 | 1.24025 | 0.08389 |
| z | -0.68279 | 0.98876 | 0.30597 |
| μ [Debye] | 1.13204 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -555.96389988 | Eh |
| Final Single Point Energy | -558.40079905 | |
| CPCM Dielectric | -0.01498511 | Eh |
| Nuclear Repulsion | 765.4385782 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -558.29845871 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -558.40079905 |
Report data
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