GENERAL INFO
| Title: | RITANSERIN_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285796 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C27H26F2N3OS |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | S9 | 1.723160 |
| C1 | N11 | 1.362909 |
| C1 | N10 | 1.298647 |
| C2 | C13 | 1.499763 |
| C2 | C3 | 1.388933 |
| C2 | N10 | 1.347607 |
| C3 | C17 | 1.510311 |
| C3 | C4 | 1.418941 |
| C4 | N11 | 1.394361 |
| C4 | O12 | 1.242922 |
| C5 | N11 | 1.393915 |
| C5 | C6 | 1.335341 |
| C5 | H7 | 1.076365 |
| C6 | S9 | 1.728729 |
| C6 | H8 | 1.077219 |
| C13 | H14 | 1.091529 |
| C13 | H16 | 1.090371 |
| C13 | H15 | 1.085617 |
| C17 | C20 | 1.529689 |
| C17 | H19 | 1.093538 |
| C17 | H18 | 1.087162 |
| C20 | N35 | 1.494532 |
| C20 | H21 | 1.090176 |
| C20 | H22 | 1.089515 |
| C23 | C25 | 1.523965 |
| C23 | N35 | 1.490830 |
| C23 | H26 | 1.091911 |
| C23 | H27 | 1.089299 |
| C24 | C28 | 1.519885 |
| C24 | N35 | 1.492060 |
| C24 | H30 | 1.091828 |
| C24 | H29 | 1.088101 |
| C25 | C36 | 1.506250 |
| C25 | H32 | 1.095379 |
| C25 | H31 | 1.087675 |
| C28 | C36 | 1.505724 |
| C28 | H34 | 1.095975 |
| C28 | H33 | 1.086988 |
| N35 | H60 | 1.054063 |
| C36 | C37 | 1.339018 |
| C37 | C38 | 1.491441 |
| C37 | C48 | 1.489325 |
| C38 | C39 | 1.393346 |
| C38 | C40 | 1.391809 |
| C39 | C41 | 1.383567 |
| C39 | H42 | 1.083088 |
| C40 | C43 | 1.386277 |
| C40 | H44 | 1.083838 |
| C41 | C45 | 1.382491 |
| C41 | H46 | 1.081314 |
| C43 | C45 | 1.380378 |
| C43 | H47 | 1.081320 |
| C45 | F58 | 1.335866 |
| C48 | C49 | 1.394558 |
| C48 | C50 | 1.392629 |
| C49 | C51 | 1.382837 |
| C49 | H52 | 1.083094 |
| C50 | C53 | 1.386125 |
| C50 | H54 | 1.083276 |
| C51 | C55 | 1.382441 |
| C51 | H56 | 1.081292 |
| C53 | C55 | 1.380418 |
| C53 | H57 | 1.081327 |
| C55 | F59 | 1.335595 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1881.83078085 | Eh |
| Nuclear Repulsion | 3483.89319840 | Eh |
| Electronic Energy | -5365.72397926 | Eh |
| One Electron Energy | -9473.07106951 | Eh |
| Two Electron Energy | 4107.34709025 | Eh |
| Potential Energy | -3755.50134331 | Eh |
| Kinetic Energy | 1873.67056245 | Eh |
| Virial Ratio | 2.00435520 | |
| Dispersion correction | -0.033297851 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.84540 | 7.88102 | -3.96438 |
| y | -10.61361 | 10.17219 | -0.44143 |
| z | -13.31331 | 12.51771 | -0.79560 |
| μ [Debye] | 10.33864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1881.83078085 | Eh |
| Nuclear Repulsion | 3483.8931984 | Eh |
| Zero point vibrational energy | 0.48937237 | Eh |
| Dispersion correction | -0.033297851 | Eh |
Report data
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