GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer10_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485239 |
| 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 | C6 | 1.385382 |
| C1 | C2 | 1.390618 |
| C1 | H7 | 1.080007 |
| C2 | O11 | 1.344237 |
| C2 | C3 | 1.394579 |
| C3 | C4 | 1.388474 |
| C3 | H8 | 1.082537 |
| C4 | C5 | 1.394138 |
| C4 | C16 | 1.531308 |
| C5 | C6 | 1.384066 |
| C5 | H9 | 1.079927 |
| C6 | H10 | 1.082367 |
| O11 | C12 | 1.416207 |
| C12 | H13 | 1.092473 |
| C12 | H14 | 1.092372 |
| C12 | H15 | 1.085825 |
| C16 | O31 | 1.456067 |
| C16 | C17 | 1.533122 |
| C16 | C18 | 1.546861 |
| C17 | H20 | 1.088481 |
| C17 | C19 | 1.524921 |
| C17 | H21 | 1.093744 |
| C18 | C22 | 1.538930 |
| C18 | C33 | 1.529721 |
| C18 | H23 | 1.091261 |
| C19 | C24 | 1.524143 |
| C19 | H26 | 1.090090 |
| C19 | H25 | 1.093588 |
| C22 | H27 | 1.090586 |
| C22 | C24 | 1.526386 |
| C22 | H28 | 1.092296 |
| C24 | H30 | 1.090160 |
| C24 | H29 | 1.095004 |
| O31 | H32 | 0.958657 |
| C33 | H34 | 1.090779 |
| C33 | N36 | 1.503705 |
| C33 | H35 | 1.087815 |
| N36 | C37 | 1.482030 |
| N36 | C41 | 1.481628 |
| N36 | H45 | 1.036665 |
| C37 | H39 | 1.088251 |
| C37 | H40 | 1.085625 |
| C37 | H38 | 1.086997 |
| C41 | H43 | 1.086969 |
| C41 | H44 | 1.088414 |
| C41 | H42 | 1.087062 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30246149068648 | Eh |
| Nuclear Repulsion | 1568.77997163003579 | Eh |
| Electronic Energy | -2394.08243312072227 | Eh |
| One Electron Energy | -4221.95624100092027 | Eh |
| Two Electron Energy | 1827.87380788019800 | Eh |
| Potential Energy | -1649.98386443789241 | Eh |
| Kinetic Energy | 824.68140294720592 | Eh |
| Virial Ratio | 2.00075308906113 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77002888 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91688646 | |
| T1 diagnostic | 0.009353927 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.423677511 | -12.959342779 | 2.464334731 |
| y | -5.997958369 | 3.136390551 | -2.861567818 |
| z | 2.146170767 | -1.428539815 | 0.717630952 |
| μ [Debye] | 9.770729115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30246149 | Eh |
| Final Single Point Energy | -828.91688646 | Eh |
| Nuclear Repulsion | 1568.77997163 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77002888 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91688646 |
Report data
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