GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0016 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504793 |
| 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 | 1.459284 |
| N1 | C17 | 1.352402 |
| N1 | H35 | 1.005247 |
| N2 | H59 | 1.019688 |
| N2 | C18 | 1.467499 |
| N2 | H36 | 1.019829 |
| N2 | C8 | 1.522866 |
| C3 | C7 | 1.530675 |
| C3 | H24 | 1.093955 |
| C3 | C5 | 1.523124 |
| C3 | H23 | 1.093897 |
| C4 | C8 | 1.522246 |
| C4 | H26 | 1.094623 |
| C4 | C6 | 1.527743 |
| C4 | H25 | 1.092269 |
| C5 | H27 | 1.095823 |
| C5 | H28 | 1.096251 |
| C5 | C9 | 1.531279 |
| C6 | C10 | 1.532852 |
| C6 | H29 | 1.095633 |
| C6 | H30 | 1.099922 |
| C7 | H31 | 1.092165 |
| C7 | C11 | 1.523516 |
| C8 | C12 | 1.513590 |
| C8 | H32 | 1.091542 |
| C9 | C13 | 1.526576 |
| C9 | C14 | 1.526026 |
| C9 | H33 | 1.095943 |
| C10 | C15 | 1.526313 |
| C10 | H34 | 1.095641 |
| C10 | C16 | 1.525342 |
| C11 | H39 | 1.089580 |
| C11 | H38 | 1.092929 |
| C11 | H37 | 1.089116 |
| C12 | H41 | 1.088862 |
| C12 | H40 | 1.092650 |
| C12 | H42 | 1.088510 |
| C13 | H43 | 1.090211 |
| C13 | H45 | 1.093759 |
| C13 | H44 | 1.090510 |
| C14 | H47 | 1.091635 |
| C14 | H48 | 1.093711 |
| C14 | H46 | 1.090527 |
| C15 | H49 | 1.089756 |
| C15 | H50 | 1.093672 |
| C15 | H51 | 1.090792 |
| C16 | H52 | 1.089804 |
| C16 | H54 | 1.093090 |
| C16 | H53 | 1.091203 |
| C17 | C19 | 1.410821 |
| C17 | C21 | 1.408555 |
| C18 | C22 | 1.382972 |
| C18 | C20 | 1.385386 |
| C19 | H55 | 1.082641 |
| C19 | C20 | 1.374776 |
| C20 | H56 | 1.084541 |
| C21 | C22 | 1.378197 |
| C21 | H57 | 1.078878 |
| C22 | H58 | 1.084659 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94826881476115 | Eh |
| Nuclear Repulsion | 1818.39651710694557 | Eh |
| Electronic Energy | -2706.34478592170672 | Eh |
| One Electron Energy | -4795.80395674281772 | Eh |
| Two Electron Energy | 2089.45917082111100 | Eh |
| Potential Energy | -1775.22443008454093 | Eh |
| Kinetic Energy | 887.27616126977989 | Eh |
| Virial Ratio | 2.00075749532594 | |
| DLPNO-CCSD(T) CCSD Energy | -891.95071053 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.1183117 | |
| T1 diagnostic | 0.009065090 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.561771466 | -3.959252192 | 2.602519275 |
| y | -11.756180033 | 12.701802065 | 0.945622033 |
| z | -5.208202994 | 5.690890684 | 0.482687690 |
| μ [Debye] | 7.144349436 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94826881 | Eh |
| Final Single Point Energy | -892.1183117 | Eh |
| Nuclear Repulsion | 1818.39651711 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.95071053 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.1183117 |
Report data
This HTML file
