GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0148 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504812 |
| 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 | 1.459517 |
| N1 | C17 | 1.352121 |
| N1 | H35 | 1.005484 |
| N2 | H36 | 1.019848 |
| N2 | H59 | 1.018850 |
| N2 | C18 | 1.467659 |
| N2 | C8 | 1.525537 |
| C3 | H24 | 1.094265 |
| C3 | C5 | 1.526411 |
| C3 | H23 | 1.092556 |
| C3 | C7 | 1.532732 |
| C4 | H25 | 1.092957 |
| C4 | H26 | 1.090789 |
| C4 | C8 | 1.522000 |
| C4 | C6 | 1.527400 |
| C5 | C9 | 1.533778 |
| C5 | H27 | 1.094641 |
| C5 | H28 | 1.093834 |
| C6 | H29 | 1.099009 |
| C6 | H30 | 1.093996 |
| C6 | C10 | 1.532327 |
| C7 | C11 | 1.523705 |
| C7 | H31 | 1.090895 |
| C8 | H32 | 1.090595 |
| C8 | C12 | 1.517439 |
| C9 | C14 | 1.525810 |
| C9 | H33 | 1.097449 |
| C9 | C13 | 1.526655 |
| C10 | C15 | 1.526383 |
| C10 | H34 | 1.096823 |
| C10 | C16 | 1.525305 |
| C11 | H39 | 1.092930 |
| C11 | H38 | 1.089197 |
| C11 | H37 | 1.089551 |
| C12 | H42 | 1.091406 |
| C12 | H40 | 1.088726 |
| C12 | H41 | 1.091031 |
| C13 | H43 | 1.090542 |
| C13 | H44 | 1.090669 |
| C13 | H45 | 1.092545 |
| C14 | H46 | 1.092622 |
| C14 | H48 | 1.092795 |
| C14 | H47 | 1.090969 |
| C15 | H51 | 1.093053 |
| C15 | H50 | 1.089886 |
| C15 | H49 | 1.090646 |
| C16 | H53 | 1.092581 |
| C16 | H54 | 1.089901 |
| C16 | H52 | 1.091924 |
| C17 | C19 | 1.411183 |
| C17 | C21 | 1.408518 |
| C18 | C22 | 1.382817 |
| C18 | C20 | 1.385864 |
| C19 | H55 | 1.082645 |
| C19 | C20 | 1.374483 |
| C20 | H56 | 1.084495 |
| C21 | C22 | 1.378303 |
| C21 | H57 | 1.078916 |
| C22 | H58 | 1.084604 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94243334952694 | Eh |
| Nuclear Repulsion | 1867.12122267042400 | Eh |
| Electronic Energy | -2755.06365601995094 | Eh |
| One Electron Energy | -4893.08453414068845 | Eh |
| Two Electron Energy | 2138.02087812073751 | Eh |
| Potential Energy | -1775.22623586766531 | Eh |
| Kinetic Energy | 887.28380251813849 | Eh |
| Virial Ratio | 2.00074230007301 | |
| DLPNO-CCSD(T) CCSD Energy | -891.95022636 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11824502 | |
| T1 diagnostic | 0.009076221 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.261607882 | -1.520241689 | 2.741366193 |
| y | -2.095603433 | 2.480700487 | 0.385097054 |
| z | -1.321559902 | 0.445110254 | -0.876449649 |
| μ [Debye] | 7.380653272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94243335 | Eh |
| Final Single Point Energy | -892.11824502 | Eh |
| Nuclear Repulsion | 1867.12122267 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.95022636 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11824502 |
Report data
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