GENERAL INFO
| Title: | RITANSERIN_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285797 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C27H26F2N3OS |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | S9 | 1.704500 |
| C1 | N11 | 1.332438 |
| C1 | N10 | 1.330684 |
| C2 | C13 | 1.492419 |
| C2 | N10 | 1.391425 |
| C2 | C3 | 1.353400 |
| C3 | C18 | 1.500438 |
| C3 | C4 | 1.450825 |
| C4 | N11 | 1.452735 |
| C4 | O12 | 1.196373 |
| C5 | N11 | 1.391003 |
| C5 | C6 | 1.335281 |
| C5 | H7 | 1.077899 |
| C6 | S9 | 1.731794 |
| C6 | H8 | 1.077422 |
| N10 | H17 | 1.007028 |
| C13 | H16 | 1.090235 |
| C13 | H15 | 1.089164 |
| C13 | H14 | 1.088332 |
| C18 | C21 | 1.533410 |
| C18 | H20 | 1.090320 |
| C18 | H19 | 1.088987 |
| C21 | N36 | 1.453088 |
| C21 | H23 | 1.099150 |
| C21 | H22 | 1.091288 |
| C24 | C26 | 1.527235 |
| C24 | N36 | 1.459366 |
| C24 | H27 | 1.102526 |
| C24 | H28 | 1.092844 |
| C25 | C29 | 1.523122 |
| C25 | N36 | 1.459402 |
| C25 | H31 | 1.102920 |
| C25 | H30 | 1.091829 |
| C26 | C37 | 1.505486 |
| C26 | H33 | 1.096539 |
| C26 | H32 | 1.087811 |
| C29 | C37 | 1.504876 |
| C29 | H35 | 1.096507 |
| C29 | H34 | 1.087263 |
| C37 | C38 | 1.339374 |
| C38 | C39 | 1.491579 |
| C38 | C49 | 1.490784 |
| C39 | C40 | 1.393672 |
| C39 | C41 | 1.392307 |
| C40 | C42 | 1.384079 |
| C40 | H43 | 1.083201 |
| C41 | C44 | 1.386381 |
| C41 | H45 | 1.083388 |
| C42 | C46 | 1.381968 |
| C42 | H47 | 1.081405 |
| C44 | C46 | 1.379959 |
| C44 | H48 | 1.081411 |
| C46 | F59 | 1.338955 |
| C49 | C50 | 1.394099 |
| C49 | C51 | 1.392322 |
| C50 | C52 | 1.383762 |
| C50 | H53 | 1.083146 |
| C51 | C54 | 1.386313 |
| C51 | H55 | 1.083221 |
| C52 | C56 | 1.381897 |
| C52 | H57 | 1.081374 |
| C54 | C56 | 1.379979 |
| C54 | H58 | 1.081432 |
| C56 | F60 | 1.338643 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1881.79339606 | Eh |
| Nuclear Repulsion | 3490.46257557 | Eh |
| Electronic Energy | -5372.25597163 | Eh |
| One Electron Energy | -9487.00048629 | Eh |
| Two Electron Energy | 4114.74451466 | Eh |
| Potential Energy | -3755.43571605 | Eh |
| Kinetic Energy | 1873.64231999 | Eh |
| Virial Ratio | 2.00435039 | |
| Dispersion correction | -0.033642738 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.20621 | 1.21661 | -8.98960 |
| y | -10.41011 | 9.59528 | -0.81483 |
| z | 8.87263 | -10.72997 | -1.85733 |
| μ [Debye] | 23.42410 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1881.79339606 | Eh |
| Final Single Point Energy | -1881.83189883 | |
| Nuclear Repulsion | 3490.46257557 | Eh |
| Zero point vibrational energy | 0.48751511 | Eh |
| Dispersion correction | -0.033642738 | Eh |
| Total enthalpy | -1881.31426963 | Eh |
| Final Gibbs free energy | -1881.40100362 | Eh |
Report data
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