GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer15_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485244 |
| 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 | H7 | 1.079939 |
| C1 | C2 | 1.388509 |
| C1 | C6 | 1.389637 |
| C2 | C3 | 1.399263 |
| C2 | O11 | 1.344891 |
| C3 | H8 | 1.082577 |
| C3 | C4 | 1.383864 |
| C4 | C5 | 1.397152 |
| C4 | C16 | 1.531266 |
| C5 | H9 | 1.082774 |
| C5 | C6 | 1.381460 |
| C6 | H10 | 1.082462 |
| O11 | C12 | 1.417391 |
| C12 | H15 | 1.092513 |
| C12 | H14 | 1.085771 |
| C12 | H13 | 1.092008 |
| C16 | C17 | 1.529427 |
| C16 | O31 | 1.433453 |
| C16 | C18 | 1.562589 |
| C17 | H21 | 1.092988 |
| C17 | C19 | 1.533968 |
| C17 | H20 | 1.091145 |
| C18 | C33 | 1.526570 |
| C18 | H23 | 1.089733 |
| C18 | C22 | 1.541108 |
| C19 | H26 | 1.090195 |
| C19 | H25 | 1.090447 |
| C19 | C24 | 1.535802 |
| C22 | H27 | 1.091722 |
| C22 | C24 | 1.523562 |
| C22 | H28 | 1.092486 |
| C24 | H30 | 1.089342 |
| C24 | H29 | 1.092192 |
| O31 | H32 | 0.958474 |
| C33 | H34 | 1.090246 |
| C33 | H35 | 1.087639 |
| C33 | N36 | 1.501999 |
| N36 | C37 | 1.485128 |
| N36 | H45 | 1.025216 |
| N36 | C41 | 1.484320 |
| C37 | H39 | 1.087873 |
| C37 | H40 | 1.085988 |
| C37 | H38 | 1.086894 |
| C41 | H43 | 1.087895 |
| C41 | H42 | 1.086752 |
| C41 | H44 | 1.087008 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30016443671138 | Eh |
| Nuclear Repulsion | 1605.42853367832322 | Eh |
| Electronic Energy | -2430.72869811503460 | Eh |
| One Electron Energy | -4294.70126979674205 | Eh |
| Two Electron Energy | 1863.97257168170745 | Eh |
| Potential Energy | -1649.97872139329434 | Eh |
| Kinetic Energy | 824.67855695658295 | Eh |
| Virial Ratio | 2.00075375729717 | |
| DLPNO-CCSD(T) CCSD Energy | -828.76891036 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91573744 | |
| T1 diagnostic | 0.009426329 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.733683027 | -9.147294804 | 0.586388223 |
| y | -5.987491840 | 3.805001506 | -2.182490335 |
| z | 2.696651622 | -2.100795942 | 0.595855680 |
| μ [Debye] | 5.940502877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30016444 | Eh |
| Final Single Point Energy | -828.91573744 | Eh |
| Nuclear Repulsion | 1605.42853368 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.76891036 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91573744 |
Report data
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