GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer1_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485230 |
| 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 | C2 | 1.388094 |
| C1 | C6 | 1.389274 |
| C1 | H7 | 1.079971 |
| C2 | C3 | 1.398301 |
| C2 | O11 | 1.346537 |
| C3 | C4 | 1.383106 |
| C3 | H8 | 1.081778 |
| C4 | C5 | 1.396936 |
| C4 | C16 | 1.526457 |
| C5 | C6 | 1.381224 |
| C5 | H9 | 1.082504 |
| C6 | H10 | 1.082398 |
| O11 | C12 | 1.417058 |
| C12 | H13 | 1.085853 |
| C12 | H14 | 1.092529 |
| C12 | H15 | 1.092078 |
| C16 | C18 | 1.549089 |
| C16 | C17 | 1.532754 |
| C16 | O31 | 1.439903 |
| C17 | H21 | 1.094037 |
| C17 | C19 | 1.524781 |
| C17 | H20 | 1.091678 |
| C18 | H23 | 1.093892 |
| C18 | C33 | 1.529608 |
| C18 | C22 | 1.531223 |
| C19 | H25 | 1.090238 |
| C19 | H26 | 1.092953 |
| C19 | C24 | 1.524203 |
| C22 | H27 | 1.092847 |
| C22 | H28 | 1.092670 |
| C22 | C24 | 1.525511 |
| C24 | H29 | 1.090236 |
| C24 | H30 | 1.094762 |
| O31 | H32 | 0.958893 |
| C33 | N36 | 1.510759 |
| C33 | H35 | 1.089933 |
| C33 | H34 | 1.087909 |
| N36 | C41 | 1.484610 |
| N36 | C37 | 1.485372 |
| N36 | H45 | 1.034219 |
| C37 | H39 | 1.087270 |
| C37 | H40 | 1.088132 |
| C37 | H38 | 1.087138 |
| C41 | H43 | 1.084603 |
| C41 | H42 | 1.087167 |
| C41 | H44 | 1.088002 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30936931543738 | Eh |
| Nuclear Repulsion | 1597.10675640481986 | Eh |
| Electronic Energy | -2422.41612572025724 | Eh |
| One Electron Energy | -4278.16798053991351 | Eh |
| Two Electron Energy | 1855.75185481965627 | Eh |
| Potential Energy | -1649.99812132393254 | Eh |
| Kinetic Energy | 824.68875200849527 | Eh |
| Virial Ratio | 2.00075254731610 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77686849 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92355596 | |
| T1 diagnostic | 0.009387702 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.795228399 | -9.875655205 | 0.919573194 |
| y | -6.868460161 | 4.606629759 | -2.261830403 |
| z | 2.014261456 | -1.582240467 | 0.432020988 |
| μ [Debye] | 6.302497579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30936932 | Eh |
| Final Single Point Energy | -828.92355596 | Eh |
| Nuclear Repulsion | 1597.1067564 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77686849 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92355596 |
Report data
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