GENERAL INFO
| Title: | /CCSD(T)/ODV ODV_Conformer7_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485224 |
| 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 | C6 | 1.515703 |
| C1 | H2 | 1.093173 |
| C1 | C16 | 1.556693 |
| C1 | C3 | 1.533970 |
| C3 | H4 | 1.087681 |
| C3 | N36 | 1.505848 |
| C3 | H5 | 1.090083 |
| C6 | C7 | 1.394498 |
| C6 | C8 | 1.390576 |
| C7 | H10 | 1.084180 |
| C7 | C9 | 1.382938 |
| C8 | H12 | 1.084842 |
| C8 | C11 | 1.386452 |
| C9 | C13 | 1.393123 |
| C9 | H14 | 1.082599 |
| C11 | C13 | 1.391696 |
| C11 | H15 | 1.084803 |
| C13 | O34 | 1.354036 |
| C16 | C17 | 1.534524 |
| C16 | O32 | 1.463908 |
| C16 | C18 | 1.536562 |
| C17 | H20 | 1.093073 |
| C17 | H21 | 1.096858 |
| C17 | C19 | 1.530307 |
| C18 | H23 | 1.093976 |
| C18 | H24 | 1.095889 |
| C18 | C22 | 1.531783 |
| C19 | H26 | 1.090993 |
| C19 | H27 | 1.092090 |
| C19 | C25 | 1.524931 |
| C22 | C25 | 1.524931 |
| C22 | H28 | 1.089682 |
| C22 | H29 | 1.092290 |
| C25 | H31 | 1.091552 |
| C25 | H30 | 1.096097 |
| O32 | H33 | 0.960478 |
| O34 | H35 | 0.960469 |
| N36 | H45 | 1.037074 |
| N36 | C41 | 1.486844 |
| N36 | C37 | 1.484902 |
| C37 | H39 | 1.088195 |
| C37 | H38 | 1.088293 |
| C37 | H40 | 1.089307 |
| C41 | H43 | 1.088162 |
| C41 | H42 | 1.086322 |
| C41 | H44 | 1.089051 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.31060809266978 | Eh |
| Nuclear Repulsion | 1590.06451796896704 | Eh |
| Electronic Energy | -2415.37512606163682 | Eh |
| One Electron Energy | -4264.51193845680336 | Eh |
| Two Electron Energy | 1849.13681239516654 | Eh |
| Potential Energy | -1649.92336706083915 | Eh |
| Kinetic Energy | 824.61275896816949 | Eh |
| Virial Ratio | 2.00084627495380 | |
| DLPNO-CCSD(T) CCSD Energy | -828.78429403 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.93157218 | |
| T1 diagnostic | 0.009202440 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.051645791 | -14.038473425 | 3.013172366 |
| y | -1.118851113 | -1.204815213 | -2.323666325 |
| z | 0.818001848 | -1.191527694 | -0.373525846 |
| μ [Debye] | 9.718232989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.31060809 | Eh |
| Final Single Point Energy | -828.93157219 | Eh |
| Nuclear Repulsion | 1590.06451797 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.78429403 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.93157218 |
Report data
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