GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0046 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504800 |
| 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 | C17 | 1.358604 |
| N1 | H35 | 1.006856 |
| N1 | C7 | 1.462769 |
| N2 | H59 | 1.019031 |
| N2 | H36 | 1.019814 |
| N2 | C18 | 1.466922 |
| N2 | C8 | 1.527486 |
| C3 | H24 | 1.095350 |
| C3 | C7 | 1.533356 |
| C3 | H23 | 1.092260 |
| C3 | C5 | 1.527644 |
| C4 | H25 | 1.091549 |
| C4 | C8 | 1.522579 |
| C4 | C6 | 1.527407 |
| C4 | H26 | 1.091959 |
| C5 | C9 | 1.532378 |
| C5 | H28 | 1.094311 |
| C5 | H27 | 1.094906 |
| C6 | C10 | 1.534085 |
| C6 | H30 | 1.092339 |
| C6 | H29 | 1.100019 |
| C7 | C11 | 1.522184 |
| C7 | H31 | 1.089638 |
| C8 | C12 | 1.517214 |
| C8 | H32 | 1.090625 |
| C9 | C13 | 1.525420 |
| C9 | H33 | 1.096007 |
| C9 | C14 | 1.526441 |
| C10 | H34 | 1.095840 |
| C10 | C16 | 1.526862 |
| C10 | C15 | 1.525352 |
| C11 | H39 | 1.090052 |
| C11 | H38 | 1.089436 |
| C11 | H37 | 1.091865 |
| C12 | H40 | 1.090993 |
| C12 | H41 | 1.091363 |
| C12 | H42 | 1.088766 |
| C13 | H45 | 1.091123 |
| C13 | H44 | 1.090826 |
| C13 | H43 | 1.092655 |
| C14 | H48 | 1.092414 |
| C14 | H47 | 1.093118 |
| C14 | H46 | 1.091896 |
| C15 | H51 | 1.090788 |
| C15 | H50 | 1.093187 |
| C15 | H49 | 1.090070 |
| C16 | H53 | 1.093876 |
| C16 | H52 | 1.091444 |
| C16 | H54 | 1.090135 |
| C17 | C21 | 1.406144 |
| C17 | C19 | 1.409433 |
| C18 | C20 | 1.385724 |
| C18 | C22 | 1.381463 |
| C19 | C20 | 1.375402 |
| C19 | H55 | 1.082746 |
| C20 | H56 | 1.084245 |
| C21 | H57 | 1.079716 |
| C21 | C22 | 1.378038 |
| C22 | H58 | 1.084026 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.93748145640438 | Eh |
| Nuclear Repulsion | 1977.53051948584925 | Eh |
| Electronic Energy | -2865.46800094225364 | Eh |
| One Electron Energy | -5113.45780436862606 | Eh |
| Two Electron Energy | 2247.98980342637242 | Eh |
| Potential Energy | -1775.24518870974839 | Eh |
| Kinetic Energy | 887.30770725334401 | Eh |
| Virial Ratio | 2.00070975851772 | |
| DLPNO-CCSD(T) CCSD Energy | -891.9523922 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.12107448 | |
| T1 diagnostic | 0.009061028 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.559581731 | -1.701081944 | 2.858499787 |
| y | -18.375720032 | 20.371388511 | 1.995668479 |
| z | -5.048798151 | 5.336194572 | 0.287396421 |
| μ [Debye] | 8.891320731 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.93748146 | Eh |
| Final Single Point Energy | -892.12107448 | Eh |
| Nuclear Repulsion | 1977.53051949 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.9523922 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.12107448 |
Report data
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