GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0003 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504786 |
| 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 | H35 | 1.005223 |
| N1 | C7 | 1.459091 |
| N1 | C17 | 1.352418 |
| N2 | C8 | 1.521730 |
| N2 | H59 | 1.019648 |
| N2 | C18 | 1.467356 |
| N2 | H36 | 1.019965 |
| C3 | C5 | 1.523024 |
| C3 | H23 | 1.092170 |
| C3 | C7 | 1.530722 |
| C3 | H24 | 1.095970 |
| C4 | C8 | 1.523183 |
| C4 | H26 | 1.094968 |
| C4 | H25 | 1.090817 |
| C4 | C6 | 1.530990 |
| C5 | H28 | 1.094418 |
| C5 | C9 | 1.531215 |
| C5 | H27 | 1.097469 |
| C6 | H30 | 1.092845 |
| C6 | C10 | 1.533490 |
| C6 | H29 | 1.098424 |
| C7 | H31 | 1.092123 |
| C7 | C11 | 1.523786 |
| C8 | C12 | 1.513613 |
| C8 | H32 | 1.090558 |
| C9 | C13 | 1.525984 |
| C9 | H33 | 1.096309 |
| C9 | C14 | 1.526399 |
| C10 | H34 | 1.099954 |
| C10 | C15 | 1.526258 |
| C10 | C16 | 1.526046 |
| C11 | H38 | 1.089632 |
| C11 | H39 | 1.089127 |
| C11 | H37 | 1.092917 |
| C12 | H41 | 1.088629 |
| C12 | H40 | 1.088741 |
| C12 | H42 | 1.092623 |
| C13 | H44 | 1.091829 |
| C13 | H45 | 1.090537 |
| C13 | H43 | 1.093367 |
| C14 | H47 | 1.090511 |
| C14 | H48 | 1.090298 |
| C14 | H46 | 1.093526 |
| C15 | H50 | 1.089789 |
| C15 | H51 | 1.092341 |
| C15 | H49 | 1.091530 |
| C16 | H54 | 1.091614 |
| C16 | H52 | 1.091975 |
| C16 | H53 | 1.089898 |
| C17 | C21 | 1.407259 |
| C17 | C19 | 1.412215 |
| C18 | C22 | 1.381338 |
| C18 | C20 | 1.386900 |
| C19 | H55 | 1.082714 |
| C19 | C20 | 1.373542 |
| C20 | H56 | 1.084493 |
| C21 | C22 | 1.379681 |
| C21 | H57 | 1.078927 |
| C22 | H58 | 1.084688 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94608841981926 | Eh |
| Nuclear Repulsion | 1834.35833623106600 | Eh |
| Electronic Energy | -2722.30442465088527 | Eh |
| One Electron Energy | -4827.56358777608420 | Eh |
| Two Electron Energy | 2105.25916312519894 | Eh |
| Potential Energy | -1775.22459702414471 | Eh |
| Kinetic Energy | 887.27850860432557 | Eh |
| Virial Ratio | 2.00075239038140 | |
| DLPNO-CCSD(T) CCSD Energy | -891.95113817 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11902998 | |
| T1 diagnostic | 0.009077389 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.497335563 | -0.495347645 | 3.001987918 |
| y | 1.905817014 | -2.711810306 | -0.805993292 |
| z | -4.747488997 | 5.202222330 | 0.454733333 |
| μ [Debye] | 7.984782022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94608842 | Eh |
| Final Single Point Energy | -892.11902998 | Eh |
| Nuclear Repulsion | 1834.35833623 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.95113817 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11902998 |
Report data
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