GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0037 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504798 |
| 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 | 1.351332 |
| N1 | H35 | 1.004804 |
| N1 | C7 | 1.457516 |
| N2 | C18 | 1.466857 |
| N2 | H36 | 1.021174 |
| N2 | H59 | 1.019485 |
| N2 | C8 | 1.522386 |
| C3 | H24 | 1.095405 |
| C3 | C5 | 1.524591 |
| C3 | C7 | 1.526084 |
| C3 | H23 | 1.092776 |
| C4 | C6 | 1.538875 |
| C4 | H25 | 1.089711 |
| C4 | C8 | 1.521962 |
| C4 | H26 | 1.095353 |
| C5 | H27 | 1.095043 |
| C5 | C9 | 1.531012 |
| C5 | H28 | 1.095941 |
| C6 | H29 | 1.090655 |
| C6 | H30 | 1.100681 |
| C6 | C10 | 1.532008 |
| C7 | H31 | 1.094959 |
| C7 | C11 | 1.526112 |
| C8 | H32 | 1.091300 |
| C8 | C12 | 1.513520 |
| C9 | C14 | 1.525868 |
| C9 | H33 | 1.096143 |
| C9 | C13 | 1.526783 |
| C10 | H34 | 1.095197 |
| C10 | C16 | 1.525008 |
| C10 | C15 | 1.527076 |
| C11 | H37 | 1.090685 |
| C11 | H39 | 1.091228 |
| C11 | H38 | 1.090155 |
| C12 | H40 | 1.092781 |
| C12 | H41 | 1.089162 |
| C12 | H42 | 1.088390 |
| C13 | H45 | 1.093886 |
| C13 | H43 | 1.090575 |
| C13 | H44 | 1.090462 |
| C14 | H48 | 1.093313 |
| C14 | H47 | 1.091356 |
| C14 | H46 | 1.090532 |
| C15 | H49 | 1.093729 |
| C15 | H50 | 1.089499 |
| C15 | H51 | 1.096306 |
| C16 | H53 | 1.089931 |
| C16 | H54 | 1.090432 |
| C16 | H52 | 1.093222 |
| C17 | C21 | 1.410094 |
| C17 | C19 | 1.408714 |
| C18 | C20 | 1.382693 |
| C18 | C22 | 1.385982 |
| C19 | C20 | 1.378888 |
| C19 | H55 | 1.079670 |
| C20 | H56 | 1.084722 |
| C21 | H57 | 1.082601 |
| C21 | C22 | 1.374690 |
| C22 | H58 | 1.084533 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94624855401321 | Eh |
| Nuclear Repulsion | 1798.75948238448859 | Eh |
| Electronic Energy | -2686.70573093850180 | Eh |
| One Electron Energy | -4756.47850504730195 | Eh |
| Two Electron Energy | 2069.77277410880015 | Eh |
| Potential Energy | -1775.22273079358411 | Eh |
| Kinetic Energy | 887.27648223957090 | Eh |
| Virial Ratio | 2.00075485638113 | |
| DLPNO-CCSD(T) CCSD Energy | -891.94949113 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11725941 | |
| T1 diagnostic | 0.009070226 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.815883892 | 2.755369878 | 3.571253770 |
| y | -4.473571605 | 4.994580893 | 0.521009288 |
| z | -0.992409468 | 1.369813452 | 0.377403984 |
| μ [Debye] | 9.223518453 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94624855 | Eh |
| Final Single Point Energy | -892.11725941 | Eh |
| Nuclear Repulsion | 1798.75948238 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.94949113 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11725941 |
Report data
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