GENERAL INFO
| Title: | /CCSD(T)/ODV ODV_Conformer4_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485223 |
| 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 | 1.090728 |
| C1 | C6 | 1.520234 |
| C1 | C3 | 1.536340 |
| C1 | C16 | 1.546673 |
| C3 | N36 | 1.513588 |
| C3 | H4 | 1.089094 |
| C3 | H5 | 1.086716 |
| C6 | C8 | 1.392041 |
| C6 | C7 | 1.397058 |
| C7 | C9 | 1.384354 |
| C7 | H10 | 1.082772 |
| C8 | C11 | 1.387205 |
| C8 | H12 | 1.085737 |
| C9 | C13 | 1.393179 |
| C9 | H14 | 1.082825 |
| C11 | H15 | 1.084862 |
| C11 | C13 | 1.391828 |
| C13 | O34 | 1.353709 |
| C16 | C18 | 1.530186 |
| C16 | C17 | 1.535416 |
| C16 | O32 | 1.450014 |
| C17 | H20 | 1.092388 |
| C17 | H21 | 1.095502 |
| C17 | C19 | 1.530676 |
| C18 | H24 | 1.096906 |
| C18 | H23 | 1.088361 |
| C18 | C22 | 1.529817 |
| C19 | H26 | 1.095129 |
| C19 | H27 | 1.091817 |
| C19 | C25 | 1.527825 |
| C22 | H28 | 1.095233 |
| C22 | H29 | 1.091445 |
| C22 | C25 | 1.527583 |
| C25 | H31 | 1.091707 |
| C25 | H30 | 1.095306 |
| O32 | H33 | 0.960404 |
| O34 | H35 | 0.960588 |
| N36 | C41 | 1.489049 |
| N36 | H45 | 1.024759 |
| N36 | C37 | 1.490746 |
| C37 | H40 | 1.088973 |
| C37 | H38 | 1.088397 |
| C37 | H39 | 1.085844 |
| C41 | H44 | 1.087348 |
| C41 | H42 | 1.088438 |
| C41 | H43 | 1.088669 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.31449822062268 | Eh |
| Nuclear Repulsion | 1600.19215339363791 | Eh |
| Electronic Energy | -2425.50665161426059 | Eh |
| One Electron Energy | -4284.46454688083122 | Eh |
| Two Electron Energy | 1858.95789526657063 | Eh |
| Potential Energy | -1649.93530442052793 | Eh |
| Kinetic Energy | 824.62080619990525 | Eh |
| Virial Ratio | 2.00084122546448 | |
| DLPNO-CCSD(T) CCSD Energy | -828.78898537 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.93628894 | |
| T1 diagnostic | 0.009152121 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.340850394 | -14.567117191 | 1.773733203 |
| y | 2.994957093 | -4.935094972 | -1.940137880 |
| z | -5.069259746 | 4.233209214 | -0.836050532 |
| μ [Debye] | 7.011514174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.31449822 | Eh |
| Final Single Point Energy | -828.93628894 | Eh |
| Nuclear Repulsion | 1600.19215339 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.78898537 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.93628894 |
Report data
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