GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0011 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504791 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Hail, Mylena |
| Formula: | C20H37N2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C7 | 1.459162 |
| N1 | C17 | 1.352544 |
| N1 | H35 | 1.005255 |
| N2 | H36 | 1.019938 |
| N2 | C18 | 1.467502 |
| N2 | H59 | 1.019638 |
| N2 | C8 | 1.521725 |
| C3 | C7 | 1.530822 |
| C3 | H24 | 1.093979 |
| C3 | C5 | 1.523107 |
| C3 | H23 | 1.093925 |
| C4 | C6 | 1.531075 |
| C4 | H26 | 1.094963 |
| C4 | C8 | 1.523136 |
| C4 | H25 | 1.090822 |
| C5 | H27 | 1.095802 |
| C5 | H28 | 1.096250 |
| C5 | C9 | 1.531282 |
| C6 | H29 | 1.098384 |
| C6 | H30 | 1.092831 |
| C6 | C10 | 1.533508 |
| C7 | H31 | 1.092127 |
| C7 | C11 | 1.523491 |
| C8 | C12 | 1.513593 |
| C8 | H32 | 1.090542 |
| C9 | C13 | 1.526547 |
| C9 | C14 | 1.526027 |
| C9 | H33 | 1.095945 |
| C10 | H34 | 1.099976 |
| C10 | C16 | 1.526045 |
| C10 | C15 | 1.526224 |
| C11 | H39 | 1.089554 |
| C11 | H38 | 1.092922 |
| C11 | H37 | 1.089127 |
| C12 | H41 | 1.088635 |
| C12 | H40 | 1.088757 |
| C12 | H42 | 1.092632 |
| C13 | H44 | 1.090186 |
| C13 | H43 | 1.093765 |
| C13 | H45 | 1.090509 |
| C14 | H48 | 1.091655 |
| C14 | H46 | 1.093716 |
| C14 | H47 | 1.090529 |
| C15 | H49 | 1.092342 |
| C15 | H50 | 1.091553 |
| C15 | H51 | 1.089796 |
| C16 | H52 | 1.091606 |
| C16 | H53 | 1.091978 |
| C16 | H54 | 1.089907 |
| C17 | C19 | 1.410716 |
| C17 | C21 | 1.408482 |
| C18 | C22 | 1.382864 |
| C18 | C20 | 1.385339 |
| C19 | H55 | 1.082644 |
| C19 | C20 | 1.374802 |
| C20 | H56 | 1.084535 |
| C21 | C22 | 1.378246 |
| C21 | H57 | 1.078889 |
| C22 | H58 | 1.084622 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94572802320818 | Eh |
| Nuclear Repulsion | 1859.49015003740033 | Eh |
| Electronic Energy | -2747.43587806060850 | Eh |
| One Electron Energy | -4877.71660806262662 | Eh |
| Two Electron Energy | 2130.28073000201812 | Eh |
| Potential Energy | -1775.22618903976036 | Eh |
| Kinetic Energy | 887.28046101655229 | Eh |
| Virial Ratio | 2.00074978209922 | |
| DLPNO-CCSD(T) CCSD Energy | -891.95126356 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11910521 | |
| T1 diagnostic | 0.009063461 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.718660717 | -0.822874548 | 2.895786169 |
| y | -14.144816394 | 15.495748233 | 1.350931839 |
| z | -6.221498315 | 6.726235260 | 0.504736945 |
| μ [Debye] | 8.222767113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94572802 | Eh |
| Final Single Point Energy | -892.11910521 | Eh |
| Nuclear Repulsion | 1859.49015004 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.95126356 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11910521 |
Report data
This HTML file
