GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer2_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485231 |
| 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 | 1.079999 |
| C1 | C6 | 1.384414 |
| C1 | C2 | 1.393493 |
| C2 | C3 | 1.393934 |
| C2 | O11 | 1.343195 |
| C3 | C4 | 1.386445 |
| C3 | H8 | 1.083052 |
| C4 | C16 | 1.527211 |
| C4 | C5 | 1.393480 |
| C5 | H9 | 1.081311 |
| C5 | C6 | 1.386707 |
| C6 | H10 | 1.082699 |
| O11 | C12 | 1.416724 |
| C12 | H15 | 1.092466 |
| C12 | H14 | 1.092187 |
| C12 | H13 | 1.085755 |
| C16 | C18 | 1.548898 |
| C16 | C17 | 1.532889 |
| C16 | O31 | 1.440349 |
| C17 | H21 | 1.094086 |
| C17 | C19 | 1.524748 |
| C17 | H20 | 1.091814 |
| C18 | C22 | 1.531191 |
| C18 | H23 | 1.093734 |
| C18 | C33 | 1.529019 |
| C19 | C24 | 1.524166 |
| C19 | H25 | 1.090252 |
| C19 | H26 | 1.093006 |
| C22 | C24 | 1.525516 |
| C22 | H27 | 1.092842 |
| C22 | H28 | 1.092696 |
| C24 | H29 | 1.090240 |
| C24 | H30 | 1.094728 |
| O31 | H32 | 0.958718 |
| C33 | H35 | 1.089916 |
| C33 | N36 | 1.510747 |
| C33 | H34 | 1.087823 |
| N36 | C41 | 1.484477 |
| N36 | H45 | 1.034393 |
| N36 | C37 | 1.485031 |
| C37 | H39 | 1.088143 |
| C37 | H40 | 1.087328 |
| C37 | H38 | 1.087338 |
| C41 | H43 | 1.088007 |
| C41 | H42 | 1.084678 |
| C41 | H44 | 1.087187 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30875784451837 | Eh |
| Nuclear Repulsion | 1592.29119523518739 | Eh |
| Electronic Energy | -2417.59995307970576 | Eh |
| One Electron Energy | -4268.61012913409286 | Eh |
| Two Electron Energy | 1851.01017605438710 | Eh |
| Potential Energy | -1649.99673674492351 | Eh |
| Kinetic Energy | 824.68797890040514 | Eh |
| Virial Ratio | 2.00075274401955 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77625486 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92292855 | |
| T1 diagnostic | 0.009389243 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.970205000 | -9.769707663 | 1.200497337 |
| y | -6.824295096 | 4.154118115 | -2.670176981 |
| z | 2.723947001 | -2.780930998 | -0.056983998 |
| μ [Debye] | 7.442862915 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30875784 | Eh |
| Final Single Point Energy | -828.92292855 | Eh |
| Nuclear Repulsion | 1592.29119524 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77625486 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92292855 |
Report data
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