GENERAL INFO
| Title: | /Bare_ion/O-prot/CCSDT betaOH_Thiofentanyl_Oprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451657 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C20H27N2O2S |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C25 | 1.702867 |
| S1 | C15 | 1.720883 |
| O2 | H42 | 0.959700 |
| O2 | C12 | 1.450278 |
| O3 | C14 | 1.291507 |
| O3 | H52 | 0.995713 |
| N4 | C11 | 1.440049 |
| N4 | C9 | 1.439041 |
| N4 | C10 | 1.441342 |
| N5 | C13 | 1.447526 |
| N5 | C14 | 1.307447 |
| N5 | C6 | 1.492363 |
| C6 | C7 | 1.530978 |
| C6 | C8 | 1.530127 |
| C6 | H26 | 1.090556 |
| C7 | C9 | 1.535684 |
| C7 | H28 | 1.089614 |
| C7 | H27 | 1.092150 |
| C8 | H30 | 1.092092 |
| C8 | C10 | 1.534307 |
| C8 | H29 | 1.086923 |
| C9 | H31 | 1.096213 |
| C9 | H32 | 1.090683 |
| C10 | H33 | 1.089255 |
| C10 | H34 | 1.096608 |
| C11 | H36 | 1.091636 |
| C11 | H35 | 1.095355 |
| C11 | C12 | 1.534649 |
| C12 | H37 | 1.093954 |
| C12 | C15 | 1.492296 |
| C13 | C18 | 1.384660 |
| C13 | C17 | 1.385484 |
| C14 | C16 | 1.495018 |
| C15 | C19 | 1.364221 |
| C16 | H38 | 1.085833 |
| C16 | H39 | 1.089867 |
| C16 | C20 | 1.532705 |
| C17 | H40 | 1.082799 |
| C17 | C21 | 1.385862 |
| C18 | H41 | 1.082710 |
| C18 | C22 | 1.386680 |
| C19 | C24 | 1.418022 |
| C19 | H43 | 1.081641 |
| C20 | H45 | 1.089768 |
| C20 | H44 | 1.088843 |
| C20 | H46 | 1.087855 |
| C21 | H47 | 1.081752 |
| C21 | C23 | 1.387523 |
| C22 | C23 | 1.386659 |
| C22 | H48 | 1.081747 |
| C23 | H49 | 1.081790 |
| C24 | H50 | 1.079849 |
| C24 | C25 | 1.359528 |
| C25 | H51 | 1.078263 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1429.41378184 | Eh |
| Nuclear Repulsion | 2433.34702267 | Eh |
| Electronic Energy | -3862.76080451 | Eh |
| One Electron Energy | -6771.23273112 | Eh |
| Two Electron Energy | 2908.47192661 | Eh |
| Potential Energy | -2858.10262069 | Eh |
| Kinetic Energy | 1428.68883885 | Eh |
| Virial Ratio | 2.00050742 | |
| DLPNO-CCSD(T) CCSD Energy | -1433.8525895 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1434.05309861 | |
| T1 diagnostic | 0.010683680 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.29326 | 12.22804 | -2.06521 |
| y | -0.26136 | -0.62702 | -0.88839 |
| z | -5.98548 | 5.61268 | -0.37280 |
| μ [Debye] | 5.79246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1429.41378184 | Eh |
| Final Single Point Energy | -1434.05309861 | Eh |
| Nuclear Repulsion | 2433.34702267 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1433.8525895 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1434.05309861 |
Report data
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