GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0092 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504807 |
| 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 | 1.350924 |
| N1 | C7 | 1.457654 |
| N1 | H35 | 1.004762 |
| N2 | H59 | 1.018854 |
| N2 | H36 | 1.019849 |
| N2 | C18 | 1.467939 |
| N2 | C8 | 1.525752 |
| C3 | H24 | 1.097507 |
| C3 | C7 | 1.526337 |
| C3 | H23 | 1.090984 |
| C3 | C5 | 1.524520 |
| C4 | H26 | 1.090805 |
| C4 | C8 | 1.521952 |
| C4 | H25 | 1.092936 |
| C4 | C6 | 1.527414 |
| C5 | H27 | 1.096353 |
| C5 | C9 | 1.531009 |
| C5 | H28 | 1.094460 |
| C6 | C10 | 1.532349 |
| C6 | H29 | 1.098983 |
| C6 | H30 | 1.093980 |
| C7 | H31 | 1.094988 |
| C7 | C11 | 1.526064 |
| C8 | C12 | 1.517418 |
| C8 | H32 | 1.090603 |
| C9 | H33 | 1.096734 |
| C9 | C13 | 1.525918 |
| C9 | C14 | 1.526630 |
| C10 | C16 | 1.525315 |
| C10 | H34 | 1.096845 |
| C10 | C15 | 1.526362 |
| C11 | H39 | 1.090740 |
| C11 | H38 | 1.091272 |
| C11 | H37 | 1.090093 |
| C12 | H40 | 1.091390 |
| C12 | H41 | 1.088722 |
| C12 | H42 | 1.091034 |
| C13 | H43 | 1.091620 |
| C13 | H45 | 1.093013 |
| C13 | H44 | 1.090521 |
| C14 | H48 | 1.093385 |
| C14 | H46 | 1.090486 |
| C14 | H47 | 1.090537 |
| C15 | H49 | 1.089880 |
| C15 | H50 | 1.093033 |
| C15 | H51 | 1.090653 |
| C16 | H52 | 1.092564 |
| C16 | H53 | 1.089902 |
| C16 | H54 | 1.091923 |
| C17 | C21 | 1.408671 |
| C17 | C19 | 1.410396 |
| C18 | C22 | 1.382617 |
| C18 | C20 | 1.386372 |
| C19 | H55 | 1.082599 |
| C19 | C20 | 1.374332 |
| C20 | H56 | 1.084461 |
| C21 | C22 | 1.378978 |
| C21 | H57 | 1.079673 |
| C22 | H58 | 1.084562 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94763839944426 | Eh |
| Nuclear Repulsion | 1812.30139774813733 | Eh |
| Electronic Energy | -2700.24903614758159 | Eh |
| One Electron Energy | -4783.77548034589836 | Eh |
| Two Electron Energy | 2083.52644419831677 | Eh |
| Potential Energy | -1775.22537259984369 | Eh |
| Kinetic Energy | 887.27773420039944 | Eh |
| Virial Ratio | 2.00075501071787 | |
| DLPNO-CCSD(T) CCSD Energy | -891.95080098 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11852792 | |
| T1 diagnostic | 0.009084492 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.674900938 | 5.533705917 | 3.858804979 |
| y | -0.190891710 | 0.528734326 | 0.337842616 |
| z | 6.313337723 | -7.276744962 | -0.963407240 |
| μ [Debye] | 10.145776087 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.9476384 | Eh |
| Final Single Point Energy | -892.11852792 | Eh |
| Nuclear Repulsion | 1812.30139775 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.95080098 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11852792 |
Report data
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