GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0105 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504809 |
| 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 | 1.006082 |
| N1 | C7 | 1.459892 |
| N1 | C17 | 1.354748 |
| N2 | H59 | 1.019623 |
| N2 | H36 | 1.020012 |
| N2 | C8 | 1.521783 |
| N2 | C18 | 1.467226 |
| C3 | H24 | 1.095159 |
| C3 | C5 | 1.532768 |
| C3 | C7 | 1.533542 |
| C3 | H23 | 1.092062 |
| C4 | C6 | 1.531084 |
| C4 | H26 | 1.094951 |
| C4 | C8 | 1.523244 |
| C4 | H25 | 1.090814 |
| C5 | H28 | 1.094138 |
| C5 | H27 | 1.093541 |
| C5 | C9 | 1.535662 |
| C6 | H30 | 1.092817 |
| C6 | H29 | 1.098397 |
| C6 | C10 | 1.533487 |
| C7 | H31 | 1.090908 |
| C7 | C11 | 1.523013 |
| C8 | C12 | 1.513602 |
| C8 | H32 | 1.090559 |
| C9 | C13 | 1.525613 |
| C9 | H33 | 1.094571 |
| C9 | C14 | 1.526329 |
| C10 | C16 | 1.526041 |
| C10 | H34 | 1.100011 |
| C10 | C15 | 1.526214 |
| C11 | H38 | 1.089334 |
| C11 | H39 | 1.092742 |
| C11 | H37 | 1.089323 |
| C12 | H42 | 1.088625 |
| C12 | H40 | 1.092629 |
| C12 | H41 | 1.088770 |
| C13 | H45 | 1.093120 |
| C13 | H44 | 1.092859 |
| C13 | H43 | 1.091265 |
| C14 | H47 | 1.090872 |
| C14 | H48 | 1.091164 |
| C14 | H46 | 1.092601 |
| C15 | H49 | 1.092330 |
| C15 | H51 | 1.089795 |
| C15 | H50 | 1.091548 |
| C16 | H54 | 1.089896 |
| C16 | H53 | 1.091969 |
| C16 | H52 | 1.091629 |
| C17 | C21 | 1.406875 |
| C17 | C19 | 1.411314 |
| C18 | C22 | 1.381598 |
| C18 | C20 | 1.386139 |
| C19 | H55 | 1.082761 |
| C19 | C20 | 1.374003 |
| C20 | H56 | 1.084412 |
| C21 | C22 | 1.379377 |
| C21 | H57 | 1.079029 |
| C22 | H58 | 1.084617 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.93911224672866 | Eh |
| Nuclear Repulsion | 1891.71638843690744 | Eh |
| Electronic Energy | -2779.65550068363609 | Eh |
| One Electron Energy | -4941.94359282686855 | Eh |
| Two Electron Energy | 2162.28809214323246 | Eh |
| Potential Energy | -1775.22466206009631 | Eh |
| Kinetic Energy | 887.28554981336765 | Eh |
| Virial Ratio | 2.00073658635994 | |
| DLPNO-CCSD(T) CCSD Energy | -891.94963696 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11803233 | |
| T1 diagnostic | 0.009067727 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.317901571 | -3.940060924 | 2.377840647 |
| y | -7.541400229 | 7.549110006 | 0.007709777 |
| z | -3.443633257 | 4.933850301 | 1.490217045 |
| μ [Debye] | 7.132872342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.93911225 | Eh |
| Final Single Point Energy | -892.11803233 | Eh |
| Nuclear Repulsion | 1891.71638844 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.94963696 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11803233 |
Report data
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