GENERAL INFO
| Title: | /Bare_ion/piperidine-N-prot/CCSDT Cyclopropylfentanyl_Nprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451631 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C23H29N2O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.235843 |
| N2 | C7 | 1.474779 |
| N2 | C14 | 1.437893 |
| N2 | C10 | 1.356192 |
| N3 | H55 | 1.047568 |
| N3 | C11 | 1.486668 |
| N3 | C13 | 1.488636 |
| N3 | C12 | 1.499457 |
| C4 | C10 | 1.479412 |
| C4 | H27 | 1.077486 |
| C4 | C5 | 1.510958 |
| C4 | C6 | 1.513666 |
| C5 | H29 | 1.080861 |
| C5 | H28 | 1.080192 |
| C5 | C6 | 1.480510 |
| C6 | H30 | 1.080208 |
| C6 | H31 | 1.080491 |
| C7 | H32 | 1.087246 |
| C7 | C8 | 1.547753 |
| C7 | C9 | 1.532524 |
| C8 | H33 | 1.089232 |
| C8 | H34 | 1.088109 |
| C8 | C11 | 1.524961 |
| C9 | H36 | 1.091434 |
| C9 | H35 | 1.089554 |
| C9 | C12 | 1.525844 |
| C11 | H38 | 1.090773 |
| C11 | H37 | 1.086422 |
| C12 | H39 | 1.089492 |
| C12 | H40 | 1.088502 |
| C13 | H42 | 1.091182 |
| C13 | H41 | 1.090196 |
| C13 | C15 | 1.524890 |
| C14 | C17 | 1.387714 |
| C14 | C16 | 1.386988 |
| C15 | H43 | 1.091724 |
| C15 | H44 | 1.090497 |
| C15 | C18 | 1.509393 |
| C16 | H45 | 1.083196 |
| C16 | C19 | 1.386904 |
| C17 | H46 | 1.083196 |
| C17 | C20 | 1.385489 |
| C18 | C23 | 1.392471 |
| C18 | C22 | 1.389593 |
| C19 | H47 | 1.081979 |
| C19 | C21 | 1.386378 |
| C20 | H48 | 1.081981 |
| C20 | C21 | 1.387737 |
| C21 | H49 | 1.081923 |
| C22 | H50 | 1.084775 |
| C22 | C24 | 1.387539 |
| C23 | H51 | 1.084762 |
| C23 | C25 | 1.384304 |
| C24 | C26 | 1.384934 |
| C24 | H52 | 1.082439 |
| C25 | C26 | 1.387548 |
| C25 | H53 | 1.082281 |
| C26 | H54 | 1.082293 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1071.80217168 | Eh |
| Nuclear Repulsion | 2452.86010909 | Eh |
| Electronic Energy | -3524.66228077 | Eh |
| One Electron Energy | -6311.62925816 | Eh |
| Two Electron Energy | 2786.96697739 | Eh |
| Potential Energy | -2142.82855765 | Eh |
| Kinetic Energy | 1071.02638597 | Eh |
| Virial Ratio | 2.00072434 | |
| DLPNO-CCSD(T) CCSD Energy | -1076.30051221 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1076.50591895 | |
| T1 diagnostic | 0.009954668 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.44551 | 5.40121 | -0.04430 |
| y | 6.49103 | -4.35242 | 2.13861 |
| z | -1.33928 | 1.05661 | -0.28267 |
| μ [Debye] | 5.48436 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1071.80217168 | Eh |
| Final Single Point Energy | -1076.50591895 | Eh |
| Nuclear Repulsion | 2452.86010909 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1076.30051221 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1076.50591895 |
Report data
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