GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0085 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504806 |
| 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 | 1.460033 |
| N1 | H35 | 1.005253 |
| N1 | C17 | 1.352654 |
| N2 | C18 | 1.472465 |
| N2 | H59 | 1.019386 |
| N2 | H36 | 1.019467 |
| N2 | C8 | 1.531359 |
| C3 | C7 | 1.529655 |
| C3 | H24 | 1.095750 |
| C3 | C5 | 1.522905 |
| C3 | H23 | 1.092048 |
| C4 | H25 | 1.091486 |
| C4 | H26 | 1.096265 |
| C4 | C6 | 1.529136 |
| C4 | C8 | 1.523388 |
| C5 | H27 | 1.097661 |
| C5 | H28 | 1.095020 |
| C5 | C9 | 1.531957 |
| C6 | C10 | 1.531487 |
| C6 | H29 | 1.092820 |
| C6 | H30 | 1.093657 |
| C7 | H31 | 1.092241 |
| C7 | C11 | 1.524055 |
| C8 | H32 | 1.089043 |
| C8 | C12 | 1.518342 |
| C9 | C13 | 1.525729 |
| C9 | C14 | 1.526640 |
| C9 | H33 | 1.096229 |
| C10 | C16 | 1.525090 |
| C10 | C15 | 1.526154 |
| C10 | H34 | 1.095754 |
| C11 | H39 | 1.089742 |
| C11 | H37 | 1.089137 |
| C11 | H38 | 1.092920 |
| C12 | H41 | 1.088272 |
| C12 | H40 | 1.091906 |
| C12 | H42 | 1.092147 |
| C13 | H44 | 1.091165 |
| C13 | H45 | 1.090535 |
| C13 | H43 | 1.093548 |
| C14 | H48 | 1.090170 |
| C14 | H47 | 1.090478 |
| C14 | H46 | 1.093536 |
| C15 | H50 | 1.090080 |
| C15 | H49 | 1.092045 |
| C15 | H51 | 1.092616 |
| C16 | H53 | 1.091978 |
| C16 | H52 | 1.090627 |
| C16 | H54 | 1.092528 |
| C17 | C21 | 1.406643 |
| C17 | C19 | 1.412242 |
| C18 | C22 | 1.380403 |
| C18 | C20 | 1.387001 |
| C19 | H55 | 1.082675 |
| C19 | C20 | 1.373453 |
| C20 | H56 | 1.084031 |
| C21 | H57 | 1.079005 |
| C21 | C22 | 1.379841 |
| C22 | H58 | 1.084673 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.93788637451144 | Eh |
| Nuclear Repulsion | 1936.55744403879817 | Eh |
| Electronic Energy | -2824.49533041330960 | Eh |
| One Electron Energy | -5032.03687019492645 | Eh |
| Two Electron Energy | 2207.54153978161685 | Eh |
| Potential Energy | -1775.23041574518675 | Eh |
| Kinetic Energy | 887.29252937067520 | Eh |
| Virial Ratio | 2.00072733284962 | |
| DLPNO-CCSD(T) CCSD Energy | -891.94930025 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11756867 | |
| T1 diagnostic | 0.009063140 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.170154215 | 4.528107455 | 3.357953240 |
| y | -14.483103383 | 16.153516642 | 1.670413258 |
| z | -8.913874917 | 10.885646688 | 1.971771771 |
| μ [Debye] | 10.770151624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.93788637 | Eh |
| Final Single Point Energy | -892.11756867 | Eh |
| Nuclear Repulsion | 1936.55744404 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.94930025 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11756867 |
Report data
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