GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0131 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504810 |
| 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 | 1.354008 |
| N1 | H35 | 1.005633 |
| N1 | C7 | 1.459468 |
| N2 | H36 | 1.019814 |
| N2 | C18 | 1.467129 |
| N2 | H59 | 1.019303 |
| N2 | C8 | 1.527996 |
| C3 | H24 | 1.096060 |
| C3 | C7 | 1.533204 |
| C3 | C5 | 1.523940 |
| C3 | H23 | 1.092358 |
| C4 | H26 | 1.092208 |
| C4 | C8 | 1.519110 |
| C4 | C6 | 1.527887 |
| C4 | H25 | 1.095569 |
| C5 | H27 | 1.097134 |
| C5 | H28 | 1.093956 |
| C5 | C9 | 1.530929 |
| C6 | H29 | 1.094285 |
| C6 | C10 | 1.531627 |
| C6 | H30 | 1.095155 |
| C7 | C11 | 1.522839 |
| C7 | H31 | 1.091691 |
| C8 | H32 | 1.091723 |
| C8 | C12 | 1.516181 |
| C9 | C14 | 1.526081 |
| C9 | C13 | 1.526743 |
| C9 | H33 | 1.096166 |
| C10 | C15 | 1.525114 |
| C10 | H34 | 1.096323 |
| C10 | C16 | 1.526253 |
| C11 | H37 | 1.089120 |
| C11 | H39 | 1.089319 |
| C11 | H38 | 1.092880 |
| C12 | H42 | 1.091698 |
| C12 | H40 | 1.087777 |
| C12 | H41 | 1.092426 |
| C13 | H45 | 1.092415 |
| C13 | H43 | 1.090602 |
| C13 | H44 | 1.093724 |
| C14 | H48 | 1.093454 |
| C14 | H47 | 1.090205 |
| C14 | H46 | 1.090515 |
| C15 | H51 | 1.091241 |
| C15 | H50 | 1.092694 |
| C15 | H49 | 1.090117 |
| C16 | H53 | 1.091538 |
| C16 | H52 | 1.090110 |
| C16 | H54 | 1.093278 |
| C17 | C19 | 1.411209 |
| C17 | C21 | 1.407116 |
| C18 | C22 | 1.381726 |
| C18 | C20 | 1.386064 |
| C19 | H55 | 1.082687 |
| C19 | C20 | 1.374522 |
| C20 | H56 | 1.084282 |
| C21 | C22 | 1.377878 |
| C21 | H57 | 1.078767 |
| C22 | H58 | 1.084661 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94469683924399 | Eh |
| Nuclear Repulsion | 1904.33077910017710 | Eh |
| Electronic Energy | -2792.27547593942109 | Eh |
| One Electron Energy | -4967.66546192634814 | Eh |
| Two Electron Energy | 2175.38998598692706 | Eh |
| Potential Energy | -1775.22933270523981 | Eh |
| Kinetic Energy | 887.28463586599582 | Eh |
| Virial Ratio | 2.00074391119441 | |
| DLPNO-CCSD(T) CCSD Energy | -891.95050063 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11839497 | |
| T1 diagnostic | 0.009073892 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.723462730 | -2.063127574 | 2.660335156 |
| y | -21.623215938 | 24.086926257 | 2.463710319 |
| z | -5.690880897 | 6.854024979 | 1.163144082 |
| μ [Debye] | 9.678930434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94469684 | Eh |
| Final Single Point Energy | -892.11839497 | Eh |
| Nuclear Repulsion | 1904.3307791 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.95050063 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11839497 |
Report data
This HTML file
