GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer13_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485242 |
| 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 | 1.387976 |
| C1 | C6 | 1.389408 |
| C1 | H7 | 1.079964 |
| C2 | C3 | 1.397909 |
| C2 | O11 | 1.347164 |
| C3 | C4 | 1.383197 |
| C3 | H8 | 1.081740 |
| C4 | C5 | 1.396179 |
| C4 | C16 | 1.525463 |
| C5 | C6 | 1.381212 |
| C5 | H9 | 1.082337 |
| C6 | H10 | 1.082393 |
| O11 | C12 | 1.416950 |
| C12 | H14 | 1.092502 |
| C12 | H13 | 1.085890 |
| C12 | H15 | 1.092089 |
| C16 | C17 | 1.551033 |
| C16 | O31 | 1.442726 |
| C16 | C18 | 1.549292 |
| C17 | H20 | 1.089751 |
| C17 | C19 | 1.525362 |
| C17 | H21 | 1.092967 |
| C18 | C22 | 1.529285 |
| C18 | C33 | 1.528080 |
| C18 | H23 | 1.093336 |
| C19 | C24 | 1.533418 |
| C19 | H25 | 1.092308 |
| C19 | H26 | 1.089629 |
| C22 | C24 | 1.540945 |
| C22 | H27 | 1.091847 |
| C22 | H28 | 1.091826 |
| C24 | H30 | 1.090488 |
| C24 | H29 | 1.090455 |
| O31 | H32 | 0.958634 |
| C33 | N36 | 1.507789 |
| C33 | H35 | 1.090208 |
| C33 | H34 | 1.088469 |
| N36 | C41 | 1.483680 |
| N36 | C37 | 1.484104 |
| N36 | H45 | 1.034441 |
| C37 | H38 | 1.088273 |
| C37 | H39 | 1.087333 |
| C37 | H40 | 1.087218 |
| C41 | H43 | 1.084655 |
| C41 | H42 | 1.087137 |
| C41 | H44 | 1.088110 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.29754112303863 | Eh |
| Nuclear Repulsion | 1593.36923429047783 | Eh |
| Electronic Energy | -2418.66677541351646 | Eh |
| One Electron Energy | -4270.77941450061917 | Eh |
| Two Electron Energy | 1852.11263908710271 | Eh |
| Potential Energy | -1649.97506453233359 | Eh |
| Kinetic Energy | 824.67752340929496 | Eh |
| Virial Ratio | 2.00075183049876 | |
| DLPNO-CCSD(T) CCSD Energy | -828.7657003 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91245792 | |
| T1 diagnostic | 0.009383535 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.062487196 | -10.023327036 | 1.039160160 |
| y | -6.780405954 | 4.452230213 | -2.328175741 |
| z | 2.694533625 | -2.402590060 | 0.291943566 |
| μ [Debye] | 6.522813891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.29754112 | Eh |
| Final Single Point Energy | -828.91245791 | Eh |
| Nuclear Repulsion | 1593.36923429 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.7657003 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91245792 |
Report data
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