GENERAL INFO
| Title: | /CCSD(T)/ODV ODV_Conformer15_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485227 |
| 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 | 1.090205 |
| C1 | C6 | 1.516844 |
| C1 | C3 | 1.534776 |
| C1 | C16 | 1.552032 |
| C3 | H5 | 1.087741 |
| C3 | H4 | 1.088960 |
| C3 | N36 | 1.503702 |
| C6 | C8 | 1.392023 |
| C6 | C7 | 1.400588 |
| C7 | C9 | 1.383468 |
| C7 | H10 | 1.083008 |
| C8 | H12 | 1.085498 |
| C8 | C11 | 1.388376 |
| C9 | C13 | 1.394865 |
| C9 | H14 | 1.082819 |
| C11 | H15 | 1.084822 |
| C11 | C13 | 1.391283 |
| C13 | O34 | 1.352899 |
| C16 | C17 | 1.536048 |
| C16 | O32 | 1.430806 |
| C16 | C18 | 1.530699 |
| C17 | H20 | 1.092650 |
| C17 | H21 | 1.095253 |
| C17 | C19 | 1.529922 |
| C18 | H24 | 1.096360 |
| C18 | H23 | 1.090924 |
| C18 | C22 | 1.529653 |
| C19 | H26 | 1.096243 |
| C19 | H27 | 1.091958 |
| C19 | C25 | 1.528349 |
| C22 | H29 | 1.091724 |
| C22 | H28 | 1.095067 |
| C22 | C25 | 1.528231 |
| C25 | H30 | 1.095198 |
| C25 | H31 | 1.091986 |
| O32 | H33 | 0.959849 |
| O34 | H35 | 0.960637 |
| N36 | C37 | 1.488137 |
| N36 | C41 | 1.488152 |
| N36 | H45 | 1.026485 |
| C37 | H40 | 1.088661 |
| C37 | H39 | 1.086147 |
| C37 | H38 | 1.088035 |
| C41 | H44 | 1.088657 |
| C41 | H42 | 1.087774 |
| C41 | H43 | 1.088228 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.31416648444747 | Eh |
| Nuclear Repulsion | 1590.24746185273352 | Eh |
| Electronic Energy | -2415.56162833718099 | Eh |
| One Electron Energy | -4264.70614877252865 | Eh |
| Two Electron Energy | 1849.14452043534766 | Eh |
| Potential Energy | -1649.93168121410008 | Eh |
| Kinetic Energy | 824.61751472965250 | Eh |
| Virial Ratio | 2.00084481804273 | |
| DLPNO-CCSD(T) CCSD Energy | -828.7856182 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9327067 | |
| T1 diagnostic | 0.009155226 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.539394883 | -15.090876812 | 1.448518071 |
| y | 2.549405488 | -4.888826284 | -2.339420796 |
| z | -7.663562891 | 6.194960895 | -1.468601996 |
| μ [Debye] | 7.927755942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.31416648 | Eh |
| Final Single Point Energy | -828.9327067 | Eh |
| Nuclear Repulsion | 1590.24746185 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.7856182 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9327067 |
Report data
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