GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer14_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485243 |
| 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 | 1.395958 |
| C1 | C6 | 1.379709 |
| C1 | H7 | 1.081586 |
| C2 | C3 | 1.395017 |
| C2 | O11 | 1.342369 |
| C3 | C4 | 1.395265 |
| C3 | H8 | 1.078689 |
| C4 | C5 | 1.392082 |
| C4 | C16 | 1.528141 |
| C5 | C6 | 1.391496 |
| C5 | H9 | 1.082817 |
| C6 | H10 | 1.082519 |
| O11 | C12 | 1.415622 |
| C12 | H13 | 1.093345 |
| C12 | H14 | 1.085657 |
| C12 | H15 | 1.092000 |
| C16 | C17 | 1.533228 |
| C16 | O31 | 1.419888 |
| C16 | C18 | 1.559600 |
| C17 | H20 | 1.091743 |
| C17 | C19 | 1.525943 |
| C17 | H21 | 1.091993 |
| C18 | H23 | 1.093824 |
| C18 | C33 | 1.526539 |
| C18 | C22 | 1.532540 |
| C19 | H25 | 1.090079 |
| C19 | H26 | 1.096563 |
| C19 | C24 | 1.523837 |
| C22 | H28 | 1.094558 |
| C22 | H27 | 1.092235 |
| C22 | C24 | 1.524862 |
| C24 | H29 | 1.090192 |
| C24 | H30 | 1.094715 |
| O31 | H32 | 0.956693 |
| C33 | H34 | 1.090475 |
| C33 | H35 | 1.089233 |
| C33 | N36 | 1.506505 |
| N36 | C37 | 1.483291 |
| N36 | C41 | 1.483970 |
| N36 | H45 | 1.026488 |
| C37 | H39 | 1.085626 |
| C37 | H38 | 1.087877 |
| C37 | H40 | 1.086899 |
| C41 | H44 | 1.087988 |
| C41 | H42 | 1.087041 |
| C41 | H43 | 1.086831 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30478651473345 | Eh |
| Nuclear Repulsion | 1616.45671002941049 | Eh |
| Electronic Energy | -2441.76149654414394 | Eh |
| One Electron Energy | -4316.34523895236453 | Eh |
| Two Electron Energy | 1874.58374240822059 | Eh |
| Potential Energy | -1649.99487678270793 | Eh |
| Kinetic Energy | 824.69009026797448 | Eh |
| Virial Ratio | 2.00074536635521 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77369315 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9206159 | |
| T1 diagnostic | 0.009370332 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.818170459 | -11.632864303 | 1.185306156 |
| y | -6.269681053 | 4.119964769 | -2.149716283 |
| z | 0.435970642 | 0.265061616 | 0.701032258 |
| μ [Debye] | 6.489144587 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30478651 | Eh |
| Final Single Point Energy | -828.9206159 | Eh |
| Nuclear Repulsion | 1616.45671003 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77369315 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9206159 |
Report data
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