GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer12_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485241 |
| 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 | 1.395700 |
| C1 | C6 | 1.379616 |
| C1 | H7 | 1.081578 |
| C2 | C3 | 1.395371 |
| C2 | O11 | 1.342667 |
| C3 | H8 | 1.079371 |
| C3 | C4 | 1.396544 |
| C4 | C5 | 1.391025 |
| C4 | C16 | 1.533373 |
| C5 | C6 | 1.391407 |
| C5 | H9 | 1.082662 |
| C6 | H10 | 1.082523 |
| O11 | C12 | 1.414959 |
| C12 | H14 | 1.093550 |
| C12 | H15 | 1.085639 |
| C12 | H13 | 1.092197 |
| C16 | C17 | 1.533856 |
| C16 | C18 | 1.553897 |
| C16 | O31 | 1.419446 |
| C17 | H20 | 1.091938 |
| C17 | C19 | 1.524323 |
| C17 | H21 | 1.094221 |
| C18 | H23 | 1.093577 |
| C18 | C33 | 1.527260 |
| C18 | C22 | 1.533080 |
| C19 | H25 | 1.090276 |
| C19 | H26 | 1.093068 |
| C19 | C24 | 1.523095 |
| C22 | H28 | 1.093049 |
| C22 | H27 | 1.092482 |
| C22 | C24 | 1.524044 |
| C24 | H29 | 1.090234 |
| C24 | H30 | 1.095170 |
| O31 | H32 | 0.957674 |
| C33 | H35 | 1.088882 |
| C33 | H34 | 1.090488 |
| C33 | N36 | 1.506744 |
| N36 | C37 | 1.483488 |
| N36 | C41 | 1.483847 |
| N36 | H45 | 1.026488 |
| C37 | H39 | 1.085398 |
| C37 | H38 | 1.087924 |
| C37 | H40 | 1.086876 |
| C41 | H44 | 1.087957 |
| C41 | H42 | 1.087080 |
| C41 | H43 | 1.086837 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30602602822660 | Eh |
| Nuclear Repulsion | 1616.47883405269863 | Eh |
| Electronic Energy | -2441.78486008092523 | Eh |
| One Electron Energy | -4316.38721636672017 | Eh |
| Two Electron Energy | 1874.60235628579494 | Eh |
| Potential Energy | -1649.99507667570811 | Eh |
| Kinetic Energy | 824.68905064748151 | Eh |
| Virial Ratio | 2.00074813092312 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77428762 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92108693 | |
| T1 diagnostic | 0.009348480 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.121318476 | -11.438758138 | 0.682560338 |
| y | -6.162899990 | 4.076899205 | -2.086000785 |
| z | 1.228063525 | -0.464426822 | 0.763636703 |
| μ [Debye] | 5.906839360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30602603 | Eh |
| Final Single Point Energy | -828.92108693 | Eh |
| Nuclear Repulsion | 1616.47883405 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77428762 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92108693 |
Report data
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