GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0101 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504808 |
| 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 | 1.352226 |
| N1 | C7 | 1.459213 |
| N1 | H35 | 1.005259 |
| N2 | H36 | 1.019828 |
| N2 | H59 | 1.018868 |
| N2 | C8 | 1.525585 |
| N2 | C18 | 1.467733 |
| C3 | H23 | 1.092154 |
| C3 | C7 | 1.530751 |
| C3 | H24 | 1.095941 |
| C3 | C5 | 1.523000 |
| C4 | H26 | 1.090802 |
| C4 | H25 | 1.092950 |
| C4 | C8 | 1.521977 |
| C4 | C6 | 1.527402 |
| C5 | H28 | 1.094449 |
| C5 | C9 | 1.531215 |
| C5 | H27 | 1.097515 |
| C6 | C10 | 1.532339 |
| C6 | H30 | 1.093994 |
| C6 | H29 | 1.098977 |
| C7 | H31 | 1.092154 |
| C7 | C11 | 1.523786 |
| C8 | C12 | 1.517435 |
| C8 | H32 | 1.090590 |
| C9 | H33 | 1.096278 |
| C9 | C13 | 1.525990 |
| C9 | C14 | 1.526417 |
| C10 | H34 | 1.096820 |
| C10 | C16 | 1.525302 |
| C10 | C15 | 1.526385 |
| C11 | H39 | 1.092922 |
| C11 | H38 | 1.089109 |
| C11 | H37 | 1.089639 |
| C12 | H40 | 1.091404 |
| C12 | H41 | 1.088727 |
| C12 | H42 | 1.091027 |
| C13 | H43 | 1.091832 |
| C13 | H45 | 1.093393 |
| C13 | H44 | 1.090529 |
| C14 | H46 | 1.090504 |
| C14 | H48 | 1.093533 |
| C14 | H47 | 1.090292 |
| C15 | H49 | 1.089884 |
| C15 | H50 | 1.093043 |
| C15 | H51 | 1.090656 |
| C16 | H52 | 1.092574 |
| C16 | H53 | 1.089910 |
| C16 | H54 | 1.091923 |
| C17 | C19 | 1.410947 |
| C17 | C21 | 1.408683 |
| C18 | C22 | 1.382917 |
| C18 | C20 | 1.385752 |
| C19 | H55 | 1.082651 |
| C19 | C20 | 1.374523 |
| C20 | H56 | 1.084489 |
| C21 | C22 | 1.378367 |
| C21 | H57 | 1.078969 |
| C22 | H58 | 1.084558 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94575303142210 | Eh |
| Nuclear Repulsion | 1838.79758335773158 | Eh |
| Electronic Energy | -2726.74333638915368 | Eh |
| One Electron Energy | -4836.66563473752467 | Eh |
| Two Electron Energy | 2109.92229834837099 | Eh |
| Potential Energy | -1775.22373326201159 | Eh |
| Kinetic Energy | 887.27798023058961 | Eh |
| Virial Ratio | 2.00075260833212 | |
| DLPNO-CCSD(T) CCSD Energy | -891.9502469 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11790908 | |
| T1 diagnostic | 0.009075102 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.505140711 | 0.558245578 | 3.063386289 |
| y | 0.204771594 | -0.165828543 | 0.038943051 |
| z | -0.122864169 | -0.749315552 | -0.872179721 |
| μ [Debye] | 8.096554146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94575303 | Eh |
| Final Single Point Energy | -892.11790908 | Eh |
| Nuclear Repulsion | 1838.79758336 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.9502469 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11790908 |
Report data
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