GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer5_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485234 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | McLachlan, Dawson |
| Formula: | C16H26NO2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H7 | 1.080050 |
| C1 | C2 | 1.390577 |
| C1 | C6 | 1.389903 |
| C2 | C3 | 1.400487 |
| C2 | O11 | 1.342668 |
| C3 | H8 | 1.081358 |
| C3 | C4 | 1.386640 |
| C4 | C5 | 1.399336 |
| C4 | C16 | 1.533370 |
| C5 | H9 | 1.082517 |
| C5 | C6 | 1.382477 |
| C6 | H10 | 1.082611 |
| O11 | C12 | 1.417873 |
| C12 | H14 | 1.085627 |
| C12 | H15 | 1.092638 |
| C12 | H13 | 1.091889 |
| C16 | C17 | 1.534736 |
| C16 | O31 | 1.418138 |
| C16 | C18 | 1.553585 |
| C17 | H20 | 1.091973 |
| C17 | C19 | 1.523490 |
| C17 | H21 | 1.094233 |
| C18 | H23 | 1.093570 |
| C18 | C33 | 1.527123 |
| C18 | C22 | 1.534317 |
| C19 | H25 | 1.090303 |
| C19 | H26 | 1.092834 |
| C19 | C24 | 1.522761 |
| C22 | H28 | 1.093135 |
| C22 | H27 | 1.092477 |
| C22 | C24 | 1.523567 |
| C24 | H29 | 1.090260 |
| C24 | H30 | 1.095138 |
| O31 | H32 | 0.957996 |
| C33 | H35 | 1.088661 |
| C33 | H34 | 1.090587 |
| C33 | N36 | 1.505612 |
| N36 | C41 | 1.484194 |
| N36 | H45 | 1.027663 |
| N36 | C37 | 1.483065 |
| C37 | H39 | 1.085347 |
| C37 | H40 | 1.086889 |
| C37 | H38 | 1.088005 |
| C41 | H44 | 1.087056 |
| C41 | H42 | 1.086921 |
| C41 | H43 | 1.087950 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30831636043899 | Eh |
| Nuclear Repulsion | 1606.77492015058601 | Eh |
| Electronic Energy | -2432.08323651102501 | Eh |
| One Electron Energy | -4297.25137945299048 | Eh |
| Two Electron Energy | 1865.16814294196547 | Eh |
| Potential Energy | -1649.99680417616264 | Eh |
| Kinetic Energy | 824.68848781572376 | Eh |
| Virial Ratio | 2.00075159112061 | |
| DLPNO-CCSD(T) CCSD Energy | -828.7758657 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9225899 | |
| T1 diagnostic | 0.009367907 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.573264020 | -8.598784494 | -0.025520474 |
| y | -5.820065124 | 3.744157419 | -2.075907706 |
| z | 5.425362598 | -4.105909534 | 1.319453064 |
| μ [Debye] | 6.252513347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30831636 | Eh |
| Final Single Point Energy | -828.9225899 | Eh |
| Nuclear Repulsion | 1606.77492015 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.7758657 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9225899 |
Report data
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