GENERAL INFO
| Title: | /CCSD(T)/ODV ODV_Conformer9_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485226 |
| 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 | H2 | 1.092867 |
| C1 | C6 | 1.516318 |
| C1 | C3 | 1.534724 |
| C1 | C16 | 1.550527 |
| C3 | H5 | 1.088074 |
| C3 | N36 | 1.503548 |
| C3 | H4 | 1.088756 |
| C6 | C8 | 1.391670 |
| C6 | C7 | 1.400268 |
| C7 | H10 | 1.083369 |
| C7 | C9 | 1.383741 |
| C8 | H12 | 1.085662 |
| C8 | C11 | 1.388149 |
| C9 | H14 | 1.082811 |
| C9 | C13 | 1.394697 |
| C11 | H15 | 1.084830 |
| C11 | C13 | 1.391488 |
| C13 | O34 | 1.353025 |
| C16 | O32 | 1.430947 |
| C16 | C17 | 1.537124 |
| C16 | C18 | 1.532445 |
| C17 | C19 | 1.529320 |
| C17 | H20 | 1.095686 |
| C17 | H21 | 1.092717 |
| C18 | H23 | 1.095607 |
| C18 | C22 | 1.529231 |
| C18 | H24 | 1.090924 |
| C19 | H27 | 1.095988 |
| C19 | H26 | 1.091807 |
| C19 | C25 | 1.526547 |
| C22 | H29 | 1.097407 |
| C22 | H28 | 1.091634 |
| C22 | C25 | 1.526623 |
| C25 | H31 | 1.095754 |
| C25 | H30 | 1.091749 |
| O32 | H33 | 0.958907 |
| O34 | H35 | 0.960631 |
| N36 | C37 | 1.488241 |
| N36 | C41 | 1.488073 |
| N36 | H45 | 1.026473 |
| C37 | H40 | 1.088660 |
| C37 | H39 | 1.086241 |
| C37 | H38 | 1.088035 |
| C41 | H44 | 1.088656 |
| C41 | H42 | 1.087794 |
| C41 | H43 | 1.088221 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.31630280128934 | Eh |
| Nuclear Repulsion | 1572.31487716397601 | Eh |
| Electronic Energy | -2397.63117996526535 | Eh |
| One Electron Energy | -4229.00608315084264 | Eh |
| Two Electron Energy | 1831.37490318557730 | Eh |
| Potential Energy | -1649.92944524080349 | Eh |
| Kinetic Energy | 824.61314243951415 | Eh |
| Virial Ratio | 2.00085271544387 | |
| DLPNO-CCSD(T) CCSD Energy | -828.78598518 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9329612 | |
| T1 diagnostic | 0.009168217 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.936920873 | -15.610044292 | 1.326876581 |
| y | 2.337852181 | -5.151303870 | -2.813451690 |
| z | -5.738319611 | 4.449304540 | -1.289015071 |
| μ [Debye] | 8.558604795 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.3163028 | Eh |
| Final Single Point Energy | -828.9329612 | Eh |
| Nuclear Repulsion | 1572.31487716 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.78598518 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9329612 |
Report data
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