GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0292 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504819 |
| 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 | 1.350896 |
| N1 | H35 | 1.004672 |
| N1 | C7 | 1.456231 |
| N2 | H36 | 1.019815 |
| N2 | C18 | 1.467576 |
| N2 | H59 | 1.018927 |
| N2 | C8 | 1.525779 |
| C3 | H24 | 1.095594 |
| C3 | C7 | 1.526789 |
| C3 | H23 | 1.091445 |
| C3 | C5 | 1.528444 |
| C4 | H25 | 1.092886 |
| C4 | C8 | 1.521960 |
| C4 | C6 | 1.527546 |
| C4 | H26 | 1.090788 |
| C5 | C9 | 1.531838 |
| C5 | H28 | 1.094254 |
| C5 | H27 | 1.094319 |
| C6 | C10 | 1.532327 |
| C6 | H30 | 1.093974 |
| C6 | H29 | 1.098934 |
| C7 | C11 | 1.525562 |
| C7 | H31 | 1.093465 |
| C8 | C12 | 1.517389 |
| C8 | H32 | 1.090619 |
| C9 | C14 | 1.526048 |
| C9 | H33 | 1.097137 |
| C9 | C13 | 1.526390 |
| C10 | C16 | 1.525298 |
| C10 | H34 | 1.096861 |
| C10 | C15 | 1.526358 |
| C11 | H38 | 1.091191 |
| C11 | H37 | 1.090279 |
| C11 | H39 | 1.090791 |
| C12 | H41 | 1.091065 |
| C12 | H40 | 1.088717 |
| C12 | H42 | 1.091401 |
| C13 | H44 | 1.092824 |
| C13 | H43 | 1.090746 |
| C13 | H45 | 1.091462 |
| C14 | H46 | 1.091618 |
| C14 | H48 | 1.090915 |
| C14 | H47 | 1.092593 |
| C15 | H50 | 1.093036 |
| C15 | H51 | 1.090670 |
| C15 | H49 | 1.089907 |
| C16 | H54 | 1.092564 |
| C16 | H53 | 1.091942 |
| C16 | H52 | 1.089920 |
| C17 | C21 | 1.407460 |
| C17 | C19 | 1.411633 |
| C18 | C22 | 1.381381 |
| C18 | C20 | 1.387526 |
| C19 | H55 | 1.082653 |
| C19 | C20 | 1.373340 |
| C20 | H56 | 1.084397 |
| C21 | C22 | 1.379946 |
| C21 | H57 | 1.079584 |
| C22 | H58 | 1.084624 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94552873952125 | Eh |
| Nuclear Repulsion | 1875.12492270905523 | Eh |
| Electronic Energy | -2763.07045144857648 | Eh |
| One Electron Energy | -4909.13765495435109 | Eh |
| Two Electron Energy | 2146.06720350577461 | Eh |
| Potential Energy | -1775.22840148398041 | Eh |
| Kinetic Energy | 887.28287274445916 | Eh |
| Virial Ratio | 2.00074683735640 | |
| DLPNO-CCSD(T) CCSD Energy | -891.95157305 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11956593 | |
| T1 diagnostic | 0.009087472 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.189901061 | -0.037215733 | 3.152685328 |
| y | -17.624825734 | 19.912623998 | 2.287798264 |
| z | -1.670009730 | 2.354142069 | 0.684132338 |
| μ [Debye] | 10.052636836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94552874 | Eh |
| Final Single Point Energy | -892.11956593 | Eh |
| Nuclear Repulsion | 1875.12492271 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.95157305 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11956593 |
Report data
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