GENERAL INFO
| Title: | /CCSD(T)/ODV ODV_Conformer3_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485222 |
| 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 | 1.093188 |
| C1 | C6 | 1.521390 |
| C1 | C16 | 1.545840 |
| C1 | C3 | 1.536891 |
| C3 | H5 | 1.086480 |
| C3 | N36 | 1.514009 |
| C3 | H4 | 1.088987 |
| C6 | C8 | 1.392109 |
| C6 | C7 | 1.396941 |
| C7 | H10 | 1.082607 |
| C7 | C9 | 1.384556 |
| C8 | H12 | 1.085665 |
| C8 | C11 | 1.387131 |
| C9 | H14 | 1.082834 |
| C9 | C13 | 1.392986 |
| C11 | H15 | 1.084877 |
| C11 | C13 | 1.391862 |
| C13 | O34 | 1.353845 |
| C16 | C17 | 1.536841 |
| C16 | O32 | 1.449764 |
| C16 | C18 | 1.532586 |
| C17 | C19 | 1.529760 |
| C17 | H20 | 1.094571 |
| C17 | H21 | 1.092092 |
| C18 | H24 | 1.088439 |
| C18 | H23 | 1.094851 |
| C18 | C22 | 1.529700 |
| C19 | C25 | 1.525957 |
| C19 | H26 | 1.091636 |
| C19 | H27 | 1.096775 |
| C22 | C25 | 1.525820 |
| C22 | H29 | 1.098241 |
| C22 | H28 | 1.091406 |
| C25 | H30 | 1.091627 |
| C25 | H31 | 1.095308 |
| O32 | H33 | 0.959617 |
| O34 | H35 | 0.960580 |
| N36 | C41 | 1.488988 |
| N36 | H45 | 1.024961 |
| N36 | C37 | 1.490798 |
| C37 | H38 | 1.088965 |
| C37 | H40 | 1.085912 |
| C37 | H39 | 1.088405 |
| C41 | H44 | 1.087347 |
| C41 | H42 | 1.088444 |
| C41 | H43 | 1.088643 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.31548763876708 | Eh |
| Nuclear Repulsion | 1588.08643978888540 | Eh |
| Electronic Energy | -2413.40192742765248 | Eh |
| One Electron Energy | -4260.24896330137653 | Eh |
| Two Electron Energy | 1846.84703587372405 | Eh |
| Potential Energy | -1649.93193259340092 | Eh |
| Kinetic Energy | 824.61644495463383 | Eh |
| Virial Ratio | 2.00084771858288 | |
| DLPNO-CCSD(T) CCSD Energy | -828.78862234 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.93584498 | |
| T1 diagnostic | 0.009168272 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.958770962 | -16.286882398 | 1.671888563 |
| y | 3.382305512 | -5.337786040 | -1.955480528 |
| z | -3.538381351 | 2.737780938 | -0.800600414 |
| μ [Debye] | 6.848755018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.31548764 | Eh |
| Final Single Point Energy | -828.93584498 | Eh |
| Nuclear Repulsion | 1588.08643979 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.78862234 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.93584498 |
Report data
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