GENERAL INFO
| Title: | /CCSD(T)/77PD 77PD_C0134 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504811 |
| 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 | H35 | 1.004818 |
| N1 | C17 | 1.350792 |
| N1 | C7 | 1.457785 |
| N2 | C8 | 1.525138 |
| N2 | H59 | 1.019596 |
| N2 | H36 | 1.019764 |
| N2 | C18 | 1.468535 |
| C3 | H23 | 1.090956 |
| C3 | C7 | 1.526300 |
| C3 | H24 | 1.097503 |
| C3 | C5 | 1.524556 |
| C4 | C8 | 1.526604 |
| C4 | H26 | 1.096263 |
| C4 | H25 | 1.091208 |
| C4 | C6 | 1.532239 |
| C5 | C9 | 1.531045 |
| C5 | H28 | 1.094434 |
| C5 | H27 | 1.096342 |
| C6 | C10 | 1.531384 |
| C6 | H29 | 1.090373 |
| C6 | H30 | 1.093940 |
| C7 | C11 | 1.526221 |
| C7 | H31 | 1.094993 |
| C8 | C12 | 1.518772 |
| C8 | H32 | 1.089836 |
| C9 | H33 | 1.096720 |
| C9 | C13 | 1.525921 |
| C9 | C14 | 1.526662 |
| C10 | H34 | 1.096866 |
| C10 | C15 | 1.526126 |
| C10 | C16 | 1.525855 |
| C11 | H37 | 1.091281 |
| C11 | H38 | 1.090931 |
| C11 | H39 | 1.090072 |
| C12 | H41 | 1.088183 |
| C12 | H42 | 1.092392 |
| C12 | H40 | 1.091875 |
| C13 | H45 | 1.090513 |
| C13 | H43 | 1.093019 |
| C13 | H44 | 1.091608 |
| C14 | H47 | 1.093392 |
| C14 | H48 | 1.090478 |
| C14 | H46 | 1.090573 |
| C15 | H51 | 1.090076 |
| C15 | H49 | 1.092634 |
| C15 | H50 | 1.092281 |
| C16 | H54 | 1.092309 |
| C16 | H53 | 1.092069 |
| C16 | H52 | 1.090309 |
| C17 | C19 | 1.408981 |
| C17 | C21 | 1.410371 |
| C18 | C22 | 1.385193 |
| C18 | C20 | 1.381932 |
| C19 | H55 | 1.079622 |
| C19 | C20 | 1.378575 |
| C20 | H56 | 1.084076 |
| C21 | C22 | 1.374511 |
| C21 | H57 | 1.082529 |
| C22 | H58 | 1.084731 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -887.94074291339371 | Eh |
| Nuclear Repulsion | 1877.97882699857360 | Eh |
| Electronic Energy | -2765.91956991196730 | Eh |
| One Electron Energy | -4915.04173635060306 | Eh |
| Two Electron Energy | 2149.12216643863576 | Eh |
| Potential Energy | -1775.22809887396716 | Eh |
| Kinetic Energy | 887.28735596057334 | Eh |
| Virial Ratio | 2.00073638708861 | |
| DLPNO-CCSD(T) CCSD Energy | -891.94978737 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11788699 | |
| T1 diagnostic | 0.009062169 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.671917693 | 8.756962609 | 4.085044916 |
| y | -8.069088340 | 9.577665151 | 1.508576810 |
| z | 4.990306825 | -5.857158854 | -0.866852029 |
| μ [Debye] | 11.285934730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -887.94074291 | Eh |
| Final Single Point Energy | -892.11788699 | Eh |
| Nuclear Repulsion | 1877.978827 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -891.94978737 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -892.11788699 |
Report data
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