GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer9_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485238 |
| 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 | 1.388952 |
| C1 | C6 | 1.386961 |
| C1 | H7 | 1.079966 |
| C2 | C3 | 1.396447 |
| C2 | O11 | 1.345600 |
| C3 | C4 | 1.383420 |
| C3 | H8 | 1.080421 |
| C4 | C5 | 1.398981 |
| C4 | C16 | 1.530379 |
| C5 | C6 | 1.381922 |
| C5 | H9 | 1.082107 |
| C6 | H10 | 1.082289 |
| O11 | C12 | 1.416162 |
| C12 | H13 | 1.092364 |
| C12 | H14 | 1.092467 |
| C12 | H15 | 1.085876 |
| C16 | C18 | 1.547070 |
| C16 | O31 | 1.456313 |
| C16 | C17 | 1.533161 |
| C17 | C19 | 1.524852 |
| C17 | H20 | 1.088494 |
| C17 | H21 | 1.093764 |
| C18 | C22 | 1.539177 |
| C18 | C33 | 1.529753 |
| C18 | H23 | 1.091339 |
| C19 | H26 | 1.090092 |
| C19 | C24 | 1.524126 |
| C19 | H25 | 1.093659 |
| C22 | C24 | 1.526333 |
| C22 | H28 | 1.092245 |
| C22 | H27 | 1.090438 |
| C24 | H29 | 1.095022 |
| C24 | H30 | 1.090141 |
| O31 | H32 | 0.958701 |
| C33 | H35 | 1.087870 |
| C33 | N36 | 1.503537 |
| C33 | H34 | 1.090746 |
| N36 | C37 | 1.482121 |
| N36 | H45 | 1.036469 |
| N36 | C41 | 1.481627 |
| C37 | H38 | 1.088249 |
| C37 | H40 | 1.086986 |
| C37 | H39 | 1.085626 |
| C41 | H42 | 1.087066 |
| C41 | H43 | 1.086964 |
| C41 | H44 | 1.088423 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30287395754567 | Eh |
| Nuclear Repulsion | 1573.88051719948271 | Eh |
| Electronic Energy | -2399.18339115702838 | Eh |
| One Electron Energy | -4232.13704892900387 | Eh |
| Two Electron Energy | 1832.95365777197549 | Eh |
| Potential Energy | -1649.98489992282703 | Eh |
| Kinetic Energy | 824.68202596528135 | Eh |
| Virial Ratio | 2.00075283318020 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77021106 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91707928 | |
| T1 diagnostic | 0.009350885 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.475743521 | -11.292749187 | 2.182994334 |
| y | -7.504159226 | 4.753567747 | -2.750591479 |
| z | 2.656732392 | -3.317232815 | -0.660500423 |
| μ [Debye] | 9.082253135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30287396 | Eh |
| Final Single Point Energy | -828.91707928 | Eh |
| Nuclear Repulsion | 1573.8805172 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77021106 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.91707928 |
Report data
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