GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer11_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485240 |
| 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 | C2 | 1.399405 |
| C1 | C6 | 1.375488 |
| C1 | H7 | 1.081637 |
| C2 | C3 | 1.390345 |
| C2 | O11 | 1.342460 |
| C3 | H8 | 1.081058 |
| C3 | C4 | 1.399934 |
| C4 | C5 | 1.388113 |
| C4 | C16 | 1.533780 |
| C5 | C6 | 1.397022 |
| C5 | H9 | 1.080783 |
| C6 | H10 | 1.082578 |
| O11 | C12 | 1.414426 |
| C12 | H15 | 1.092454 |
| C12 | H13 | 1.085628 |
| C12 | H14 | 1.093742 |
| C16 | C17 | 1.535056 |
| C16 | O31 | 1.418003 |
| C16 | C18 | 1.554048 |
| C17 | H20 | 1.092081 |
| C17 | C19 | 1.523397 |
| C17 | H21 | 1.094211 |
| C18 | C22 | 1.534567 |
| C18 | C33 | 1.527469 |
| C18 | H23 | 1.093592 |
| C19 | C24 | 1.522757 |
| C19 | H25 | 1.090311 |
| C19 | H26 | 1.092729 |
| C22 | C24 | 1.523517 |
| C22 | H27 | 1.092471 |
| C22 | H28 | 1.093092 |
| C24 | H29 | 1.090237 |
| C24 | H30 | 1.095252 |
| O31 | H32 | 0.958014 |
| C33 | H34 | 1.090662 |
| C33 | H35 | 1.088666 |
| C33 | N36 | 1.505288 |
| N36 | H45 | 1.028363 |
| N36 | C37 | 1.483004 |
| N36 | C41 | 1.484305 |
| C37 | H39 | 1.088038 |
| C37 | H40 | 1.085236 |
| C37 | H38 | 1.086974 |
| C41 | H43 | 1.087964 |
| C41 | H42 | 1.086841 |
| C41 | H44 | 1.087060 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30594856634229 | Eh |
| Nuclear Repulsion | 1617.55848476637061 | Eh |
| Electronic Energy | -2442.86443333271291 | Eh |
| One Electron Energy | -4318.52195004074383 | Eh |
| Two Electron Energy | 1875.65751670803093 | Eh |
| Potential Energy | -1649.99448013139181 | Eh |
| Kinetic Energy | 824.68853156504952 | Eh |
| Virial Ratio | 2.00074866689382 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77427914 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92110759 | |
| T1 diagnostic | 0.009361348 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.618556352 | -9.998969562 | 0.619586789 |
| y | -3.330162321 | 1.244040895 | -2.086121425 |
| z | 8.335311658 | -7.492990663 | 0.842320994 |
| μ [Debye] | 5.931325281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30594857 | Eh |
| Final Single Point Energy | -828.92110759 | Eh |
| Nuclear Repulsion | 1617.55848477 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77427914 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92110759 |
Report data
This HTML file
