GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer7_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485236 |
| 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 | 1.391719 |
| C1 | H7 | 1.080101 |
| C1 | C6 | 1.384942 |
| C2 | O11 | 1.347078 |
| C2 | C3 | 1.391790 |
| C3 | H8 | 1.082569 |
| C3 | C4 | 1.388706 |
| C4 | C5 | 1.392796 |
| C4 | C16 | 1.528708 |
| C5 | H9 | 1.079312 |
| C5 | C6 | 1.385093 |
| C6 | H10 | 1.082258 |
| O11 | C12 | 1.416062 |
| C12 | H14 | 1.092448 |
| C12 | H15 | 1.085949 |
| C12 | H13 | 1.092412 |
| C16 | O31 | 1.454291 |
| C16 | C17 | 1.532876 |
| C16 | C18 | 1.550353 |
| C17 | C19 | 1.529584 |
| C17 | H20 | 1.091028 |
| C17 | H21 | 1.093328 |
| C18 | C33 | 1.528625 |
| C18 | C22 | 1.534470 |
| C18 | H23 | 1.090768 |
| C19 | H25 | 1.091229 |
| C19 | H26 | 1.090483 |
| C19 | C24 | 1.524124 |
| C22 | H28 | 1.091962 |
| C22 | C24 | 1.525213 |
| C22 | H27 | 1.092443 |
| C24 | H30 | 1.090114 |
| C24 | H29 | 1.094898 |
| O31 | H32 | 0.958523 |
| C33 | N36 | 1.504072 |
| C33 | H35 | 1.087841 |
| C33 | H34 | 1.090918 |
| N36 | C37 | 1.482278 |
| N36 | C41 | 1.482138 |
| N36 | H45 | 1.035143 |
| C37 | H40 | 1.088214 |
| C37 | H39 | 1.086974 |
| C37 | H38 | 1.085616 |
| C41 | H44 | 1.086961 |
| C41 | H42 | 1.088352 |
| C41 | H43 | 1.087098 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30427666058608 | Eh |
| Nuclear Repulsion | 1575.70338413750756 | Eh |
| Electronic Energy | -2401.00766079809364 | Eh |
| One Electron Energy | -4235.79687700699378 | Eh |
| Two Electron Energy | 1834.78921620890014 | Eh |
| Potential Energy | -1649.98679293516398 | Eh |
| Kinetic Energy | 824.68251627457778 | Eh |
| Virial Ratio | 2.00075393909018 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77128371 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91798775 | |
| T1 diagnostic | 0.009298209 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.373629360 | -11.348471810 | 2.025157551 |
| y | -7.758998456 | 5.096080247 | -2.662918209 |
| z | 2.191408050 | -2.753726976 | -0.562318926 |
| μ [Debye] | 8.622878444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30427666 | Eh |
| Final Single Point Energy | -828.91798775 | Eh |
| Nuclear Repulsion | 1575.70338414 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77128371 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91798775 |
Report data
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