GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0023 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504794 |
| 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 | 1.352200 |
| N1 | H35 | 1.004572 |
| N1 | C7 | 1.457626 |
| N2 | H36 | 1.020021 |
| N2 | H59 | 1.019624 |
| N2 | C18 | 1.467487 |
| N2 | C8 | 1.521867 |
| C3 | H23 | 1.093428 |
| C3 | H24 | 1.094808 |
| C3 | C5 | 1.524924 |
| C3 | C7 | 1.532140 |
| C4 | H26 | 1.094956 |
| C4 | C6 | 1.531006 |
| C4 | H25 | 1.090811 |
| C4 | C8 | 1.523237 |
| C5 | C9 | 1.531167 |
| C5 | H27 | 1.094690 |
| C5 | H28 | 1.096121 |
| C6 | H30 | 1.092829 |
| C6 | C10 | 1.533470 |
| C6 | H29 | 1.098392 |
| C7 | C11 | 1.521386 |
| C7 | H31 | 1.095287 |
| C8 | H32 | 1.090561 |
| C8 | C12 | 1.513587 |
| C9 | H33 | 1.096946 |
| C9 | C13 | 1.525779 |
| C9 | C14 | 1.526612 |
| C10 | H34 | 1.100028 |
| C10 | C16 | 1.526039 |
| C10 | C15 | 1.526203 |
| C11 | H39 | 1.089843 |
| C11 | H37 | 1.087943 |
| C11 | H38 | 1.093037 |
| C12 | H42 | 1.092631 |
| C12 | H40 | 1.088729 |
| C12 | H41 | 1.088633 |
| C13 | H44 | 1.091500 |
| C13 | H45 | 1.090629 |
| C13 | H43 | 1.092864 |
| C14 | H47 | 1.090598 |
| C14 | H48 | 1.090713 |
| C14 | H46 | 1.093295 |
| C15 | H49 | 1.089785 |
| C15 | H50 | 1.092332 |
| C15 | H51 | 1.091560 |
| C16 | H52 | 1.091975 |
| C16 | H53 | 1.089893 |
| C16 | H54 | 1.091618 |
| C17 | C19 | 1.411331 |
| C17 | C21 | 1.407302 |
| C18 | C22 | 1.381015 |
| C18 | C20 | 1.387392 |
| C19 | H55 | 1.082647 |
| C19 | C20 | 1.373453 |
| C20 | H56 | 1.084478 |
| C21 | C22 | 1.380334 |
| C21 | H57 | 1.079688 |
| C22 | H58 | 1.084674 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94745718830472 | Eh |
| Nuclear Repulsion | 1809.65922032071830 | Eh |
| Electronic Energy | -2697.60667750902303 | Eh |
| One Electron Energy | -4778.23706308239161 | Eh |
| Two Electron Energy | 2080.63038557336859 | Eh |
| Potential Energy | -1775.22557217271924 | Eh |
| Kinetic Energy | 887.27811498441451 | Eh |
| Virial Ratio | 2.00075437700151 | |
| DLPNO-CCSD(T) CCSD Energy | -891.95180525 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11971896 | |
| T1 diagnostic | 0.009074170 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.353584995 | 3.820488240 | 3.466903245 |
| y | 4.287512850 | -4.098224184 | 0.189288666 |
| z | -1.218536725 | 1.390986728 | 0.172450002 |
| μ [Debye] | 8.836171430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94745719 | Eh |
| Final Single Point Energy | -892.11971896 | Eh |
| Nuclear Repulsion | 1809.65922032 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.95180525 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11971896 |
Report data
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