GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer3_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485232 |
| 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 | 1.081329 |
| C1 | C6 | 1.373802 |
| C1 | C2 | 1.398686 |
| C2 | O11 | 1.343159 |
| C2 | C3 | 1.389273 |
| C3 | C4 | 1.398100 |
| C3 | H8 | 1.080950 |
| C4 | C16 | 1.527082 |
| C4 | C5 | 1.384463 |
| C5 | H9 | 1.081264 |
| C5 | C6 | 1.395450 |
| C6 | H10 | 1.082464 |
| O11 | C12 | 1.412993 |
| C12 | H13 | 1.092983 |
| C12 | H14 | 1.085824 |
| C12 | H15 | 1.093570 |
| C16 | C18 | 1.548756 |
| C16 | C17 | 1.532972 |
| C16 | O31 | 1.440157 |
| C17 | C19 | 1.524478 |
| C17 | H20 | 1.091973 |
| C17 | H21 | 1.093883 |
| C18 | C22 | 1.530927 |
| C18 | H23 | 1.094120 |
| C18 | C33 | 1.529056 |
| C19 | C24 | 1.523805 |
| C19 | H25 | 1.090247 |
| C19 | H26 | 1.092929 |
| C22 | C24 | 1.525128 |
| C22 | H27 | 1.092821 |
| C22 | H28 | 1.092641 |
| C24 | H29 | 1.090225 |
| C24 | H30 | 1.094894 |
| O31 | H32 | 0.958919 |
| C33 | H35 | 1.090068 |
| C33 | N36 | 1.510314 |
| C33 | H34 | 1.087928 |
| N36 | C41 | 1.484245 |
| N36 | H45 | 1.034637 |
| N36 | C37 | 1.485342 |
| C37 | H38 | 1.088148 |
| C37 | H39 | 1.087202 |
| C37 | H40 | 1.087326 |
| C41 | H43 | 1.088015 |
| C41 | H42 | 1.084669 |
| C41 | H44 | 1.087185 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30681168592082 | Eh |
| Nuclear Repulsion | 1601.77357879218835 | Eh |
| Electronic Energy | -2427.08039047810917 | Eh |
| One Electron Energy | -4287.27542549388090 | Eh |
| Two Electron Energy | 1860.19503501577174 | Eh |
| Potential Energy | -1649.99823233526536 | Eh |
| Kinetic Energy | 824.69142064934454 | Eh |
| Virial Ratio | 2.00074620763739 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77470074 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92147878 | |
| T1 diagnostic | 0.009399095 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.947104676 | -12.992182710 | 1.954921965 |
| y | -4.396419835 | 2.088868981 | -2.307550855 |
| z | 5.283533227 | -4.922967634 | 0.360565592 |
| μ [Debye] | 7.741650097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30681169 | Eh |
| Final Single Point Energy | -828.92147878 | Eh |
| Nuclear Repulsion | 1601.77357879 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77470074 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92147878 |
Report data
This HTML file
