GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0004 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504787 |
| 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 | 1.351408 |
| N1 | C7 | 1.457653 |
| N1 | H35 | 1.004877 |
| N2 | C8 | 1.522923 |
| N2 | H59 | 1.019716 |
| N2 | H36 | 1.019875 |
| N2 | C18 | 1.467631 |
| C3 | H24 | 1.097489 |
| C3 | C7 | 1.526337 |
| C3 | H23 | 1.090994 |
| C3 | C5 | 1.524439 |
| C4 | C8 | 1.522209 |
| C4 | H25 | 1.092277 |
| C4 | C6 | 1.527752 |
| C4 | H26 | 1.094599 |
| C5 | H27 | 1.096431 |
| C5 | C9 | 1.530997 |
| C5 | H28 | 1.094415 |
| C6 | H29 | 1.095670 |
| C6 | C10 | 1.532872 |
| C6 | H30 | 1.099955 |
| C7 | C11 | 1.526102 |
| C7 | H31 | 1.094873 |
| C8 | C12 | 1.513545 |
| C8 | H32 | 1.091584 |
| C9 | C13 | 1.525893 |
| C9 | C14 | 1.526635 |
| C9 | H33 | 1.096703 |
| C10 | C16 | 1.525308 |
| C10 | H34 | 1.095646 |
| C10 | C15 | 1.526302 |
| C11 | H38 | 1.090718 |
| C11 | H37 | 1.091289 |
| C11 | H39 | 1.090109 |
| C12 | H40 | 1.088862 |
| C12 | H42 | 1.092641 |
| C12 | H41 | 1.088514 |
| C13 | H44 | 1.090529 |
| C13 | H45 | 1.093061 |
| C13 | H43 | 1.091638 |
| C14 | H48 | 1.090492 |
| C14 | H47 | 1.093399 |
| C14 | H46 | 1.090522 |
| C15 | H49 | 1.093671 |
| C15 | H50 | 1.090784 |
| C15 | H51 | 1.089735 |
| C16 | H53 | 1.093093 |
| C16 | H52 | 1.091206 |
| C16 | H54 | 1.089787 |
| C17 | C21 | 1.408677 |
| C17 | C19 | 1.410218 |
| C18 | C22 | 1.382652 |
| C18 | C20 | 1.386035 |
| C19 | H55 | 1.082586 |
| C19 | C20 | 1.374616 |
| C20 | H56 | 1.084521 |
| C21 | C22 | 1.378913 |
| C21 | H57 | 1.079643 |
| C22 | H58 | 1.084673 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.95039565962475 | Eh |
| Nuclear Repulsion | 1774.79519368270508 | Eh |
| Electronic Energy | -2662.74558934232982 | Eh |
| One Electron Energy | -4708.78541727006723 | Eh |
| Two Electron Energy | 2046.03982792773741 | Eh |
| Potential Energy | -1775.22521196515140 | Eh |
| Kinetic Energy | 887.27481630552666 | Eh |
| Virial Ratio | 2.00076140936459 | |
| DLPNO-CCSD(T) CCSD Energy | -891.95129417 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11890241 | |
| T1 diagnostic | 0.009078580 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.917930434 | 0.359245455 | 3.277175889 |
| y | -7.644174225 | 8.421150189 | 0.776975964 |
| z | -1.995953285 | 2.574588502 | 0.578635216 |
| μ [Debye] | 8.686254731 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.95039566 | Eh |
| Final Single Point Energy | -892.11890241 | Eh |
| Nuclear Repulsion | 1774.79519368 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.95129417 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11890241 |
Report data
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