GENERAL INFO
| Title: | /Bare_ion/O-prot/CCSDT Fentanyl_Oprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451662 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C22H29N2O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H54 | 0.963707 |
| O1 | C12 | 1.307627 |
| N2 | C9 | 1.446256 |
| N2 | C8 | 1.438052 |
| N2 | C7 | 1.439975 |
| N3 | C12 | 1.296143 |
| N3 | C4 | 1.500945 |
| N3 | C11 | 1.448088 |
| C4 | C6 | 1.526355 |
| C4 | H26 | 1.089505 |
| C4 | C5 | 1.522134 |
| C5 | C7 | 1.526283 |
| C5 | H27 | 1.090507 |
| C5 | H28 | 1.092059 |
| C6 | H29 | 1.092283 |
| C6 | C8 | 1.526559 |
| C6 | H30 | 1.091405 |
| C7 | H32 | 1.089077 |
| C7 | H31 | 1.104875 |
| C8 | H33 | 1.089667 |
| C8 | H34 | 1.105170 |
| C9 | H35 | 1.091240 |
| C9 | H36 | 1.100124 |
| C9 | C10 | 1.536642 |
| C10 | H38 | 1.091961 |
| C10 | H37 | 1.091695 |
| C10 | C13 | 1.507410 |
| C11 | C15 | 1.384923 |
| C11 | C16 | 1.385812 |
| C12 | C14 | 1.500800 |
| C13 | C18 | 1.390122 |
| C13 | C19 | 1.391776 |
| C14 | C17 | 1.522301 |
| C14 | H39 | 1.091387 |
| C14 | H40 | 1.091699 |
| C15 | C20 | 1.386333 |
| C15 | H41 | 1.081889 |
| C16 | H42 | 1.082796 |
| C16 | C21 | 1.385031 |
| C17 | H43 | 1.087565 |
| C17 | H44 | 1.092249 |
| C17 | H45 | 1.092428 |
| C18 | C23 | 1.387574 |
| C18 | H46 | 1.084712 |
| C19 | C24 | 1.385781 |
| C19 | H47 | 1.084476 |
| C20 | H48 | 1.081466 |
| C20 | C22 | 1.385918 |
| C21 | H49 | 1.081704 |
| C21 | C22 | 1.387698 |
| C22 | H50 | 1.081884 |
| C23 | C25 | 1.386010 |
| C23 | H51 | 1.083287 |
| C24 | C25 | 1.388110 |
| C24 | H52 | 1.082860 |
| C25 | H53 | 1.082829 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1033.92350687 | Eh |
| Nuclear Repulsion | 2299.81729277 | Eh |
| Electronic Energy | -3333.74079964 | Eh |
| One Electron Energy | -5955.82476043 | Eh |
| Two Electron Energy | 2622.08396079 | Eh |
| Potential Energy | -2067.13144737 | Eh |
| Kinetic Energy | 1033.20794050 | Eh |
| Virial Ratio | 2.00069257 | |
| DLPNO-CCSD(T) CCSD Energy | -1038.27062076 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1038.46738076 | |
| T1 diagnostic | 0.010073663 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.79110 | 0.91292 | 4.70403 |
| y | 7.38635 | -6.57867 | 0.80768 |
| z | 0.83756 | -0.70251 | 0.13505 |
| μ [Debye] | 12.13651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1033.92350687 | Eh |
| Final Single Point Energy | -1038.46738076 | Eh |
| Nuclear Repulsion | 2299.81729277 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1038.27062076 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1038.46738076 |
Report data
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