GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0029 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504796 |
| 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 | 1.005339 |
| N1 | C7 | 1.458623 |
| N1 | C17 | 1.352124 |
| N2 | H59 | 1.019241 |
| N2 | H36 | 1.019773 |
| N2 | C18 | 1.468035 |
| N2 | C8 | 1.526776 |
| C3 | C7 | 1.531131 |
| C3 | H24 | 1.096012 |
| C3 | C5 | 1.523343 |
| C3 | H23 | 1.092210 |
| C4 | H25 | 1.095181 |
| C4 | H26 | 1.090906 |
| C4 | C6 | 1.529018 |
| C4 | C8 | 1.521131 |
| C5 | H27 | 1.097311 |
| C5 | H28 | 1.094590 |
| C5 | C9 | 1.531418 |
| C6 | H30 | 1.093316 |
| C6 | H29 | 1.093281 |
| C6 | C10 | 1.533813 |
| C7 | C11 | 1.523387 |
| C7 | H31 | 1.091661 |
| C8 | C12 | 1.515526 |
| C8 | H32 | 1.089978 |
| C9 | C13 | 1.525821 |
| C9 | C14 | 1.526334 |
| C9 | H33 | 1.096251 |
| C10 | C16 | 1.527600 |
| C10 | C15 | 1.526135 |
| C10 | H34 | 1.097015 |
| C11 | H39 | 1.089171 |
| C11 | H38 | 1.089461 |
| C11 | H37 | 1.092867 |
| C12 | H41 | 1.092119 |
| C12 | H40 | 1.088323 |
| C12 | H42 | 1.091583 |
| C13 | H45 | 1.091755 |
| C13 | H43 | 1.090563 |
| C13 | H44 | 1.093612 |
| C14 | H48 | 1.090213 |
| C14 | H47 | 1.090487 |
| C14 | H46 | 1.093470 |
| C15 | H51 | 1.092400 |
| C15 | H50 | 1.090105 |
| C15 | H49 | 1.091034 |
| C16 | H53 | 1.093030 |
| C16 | H54 | 1.093006 |
| C16 | H52 | 1.090284 |
| C17 | C21 | 1.407350 |
| C17 | C19 | 1.412139 |
| C18 | C22 | 1.381559 |
| C18 | C20 | 1.387229 |
| C19 | H55 | 1.082634 |
| C19 | C20 | 1.373228 |
| C20 | H56 | 1.084446 |
| C21 | C22 | 1.379281 |
| C21 | H57 | 1.078793 |
| C22 | H58 | 1.084489 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94315934544534 | Eh |
| Nuclear Repulsion | 1916.23122717845331 | Eh |
| Electronic Energy | -2804.17438652389865 | Eh |
| One Electron Energy | -4991.42490484381233 | Eh |
| Two Electron Energy | 2187.25051831991368 | Eh |
| Potential Energy | -1775.23475471519873 | Eh |
| Kinetic Energy | 887.29159536975340 | Eh |
| Virial Ratio | 2.00073432902903 | |
| DLPNO-CCSD(T) CCSD Energy | -891.95138027 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11942913 | |
| T1 diagnostic | 0.009077325 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.454293377 | 1.472578015 | 2.926871392 |
| y | -16.844520887 | 18.613959881 | 1.769438995 |
| z | -9.980230380 | 11.926638714 | 1.946408334 |
| μ [Debye] | 10.002547068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94315935 | Eh |
| Final Single Point Energy | -892.11942913 | Eh |
| Nuclear Repulsion | 1916.23122718 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.95138027 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11942913 |
Report data
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