GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer8_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485237 |
| 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 | 1.080037 |
| C1 | C6 | 1.389011 |
| C1 | C2 | 1.388054 |
| C2 | C3 | 1.397813 |
| C2 | O11 | 1.344840 |
| C3 | H8 | 1.079846 |
| C3 | C4 | 1.382369 |
| C4 | C16 | 1.528064 |
| C4 | C5 | 1.399257 |
| C5 | H9 | 1.082300 |
| C5 | C6 | 1.379906 |
| C6 | H10 | 1.082395 |
| O11 | C12 | 1.415639 |
| C12 | H14 | 1.092529 |
| C12 | H15 | 1.085844 |
| C12 | H13 | 1.092548 |
| C16 | C17 | 1.532929 |
| C16 | O31 | 1.454230 |
| C16 | C18 | 1.550101 |
| C17 | C19 | 1.529834 |
| C17 | H21 | 1.093336 |
| C17 | H20 | 1.091072 |
| C18 | C22 | 1.534542 |
| C18 | C33 | 1.528729 |
| C18 | H23 | 1.090874 |
| C19 | C24 | 1.524235 |
| C19 | H26 | 1.090452 |
| C19 | H25 | 1.091114 |
| C22 | C24 | 1.525432 |
| C22 | H28 | 1.091977 |
| C22 | H27 | 1.092379 |
| C24 | H30 | 1.090097 |
| C24 | H29 | 1.094879 |
| O31 | H32 | 0.958544 |
| C33 | H34 | 1.090924 |
| C33 | N36 | 1.504029 |
| C33 | H35 | 1.087771 |
| N36 | C37 | 1.482033 |
| N36 | C41 | 1.482147 |
| N36 | H45 | 1.035249 |
| C37 | H38 | 1.088209 |
| C37 | H39 | 1.085625 |
| C37 | H40 | 1.086980 |
| C41 | H44 | 1.086953 |
| C41 | H42 | 1.088354 |
| C41 | H43 | 1.087097 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30399192334426 | Eh |
| Nuclear Repulsion | 1571.46507474131477 | Eh |
| Electronic Energy | -2396.76906666465902 | Eh |
| One Electron Energy | -4227.37089079007546 | Eh |
| Two Electron Energy | 1830.60182412541644 | Eh |
| Potential Energy | -1649.98753930930889 | Eh |
| Kinetic Energy | 824.68354738596452 | Eh |
| Virial Ratio | 2.00075234256746 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77086191 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91764647 | |
| T1 diagnostic | 0.009325543 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.444283827 | -12.786315108 | 2.657968719 |
| y | -5.423343777 | 2.509884839 | -2.913458938 |
| z | 2.972731043 | -2.206150054 | 0.766580989 |
| μ [Debye] | 10.211793946 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30399192 | Eh |
| Final Single Point Energy | -828.91764647 | Eh |
| Nuclear Repulsion | 1571.46507474 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77086191 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91764647 |
Report data
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