GENERAL INFO
| Title: | SULOCTIDIL_RS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285779 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C20H36NOS |
| 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 | S11 | 1.751497 |
| C1 | C2 | 1.398522 |
| C1 | C6 | 1.393438 |
| C2 | C3 | 1.379277 |
| C2 | H7 | 1.082739 |
| C3 | C4 | 1.391953 |
| C3 | H8 | 1.085084 |
| C4 | C22 | 1.506706 |
| C4 | C5 | 1.387943 |
| C5 | C6 | 1.385862 |
| C5 | H9 | 1.083378 |
| C6 | H10 | 1.080557 |
| S11 | C12 | 1.818952 |
| C12 | C14 | 1.525523 |
| C12 | C18 | 1.522065 |
| C12 | H13 | 1.091595 |
| C14 | H17 | 1.091313 |
| C14 | H15 | 1.090240 |
| C14 | H16 | 1.089365 |
| C18 | H20 | 1.091665 |
| C18 | H21 | 1.090374 |
| C18 | H19 | 1.089858 |
| C22 | C24 | 1.538135 |
| C22 | O33 | 1.416336 |
| C22 | H23 | 1.100491 |
| C24 | C26 | 1.514568 |
| C24 | N35 | 1.511045 |
| C24 | H25 | 1.090879 |
| C26 | H28 | 1.090375 |
| C26 | H29 | 1.088164 |
| C26 | H27 | 1.087579 |
| C30 | C38 | 1.516975 |
| C30 | N35 | 1.495171 |
| C30 | H32 | 1.090493 |
| C30 | H31 | 1.087729 |
| O33 | H34 | 0.958418 |
| N35 | H37 | 1.023414 |
| N35 | H36 | 1.019811 |
| C38 | C41 | 1.526120 |
| C38 | H40 | 1.095394 |
| C38 | H39 | 1.094722 |
| C41 | C44 | 1.524144 |
| C41 | H43 | 1.094517 |
| C41 | H42 | 1.094421 |
| C44 | C47 | 1.523780 |
| C44 | H46 | 1.095007 |
| C44 | H45 | 1.094942 |
| C47 | C50 | 1.523605 |
| C47 | H49 | 1.095176 |
| C47 | H48 | 1.095160 |
| C50 | C53 | 1.524218 |
| C50 | H52 | 1.095415 |
| C50 | H51 | 1.095387 |
| C53 | C56 | 1.522617 |
| C53 | H55 | 1.094230 |
| C53 | H54 | 1.094226 |
| C56 | H59 | 1.091795 |
| C56 | H58 | 1.091783 |
| C56 | H57 | 1.089977 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1311.88609036 | Eh |
| Nuclear Repulsion | 1950.88604669 | Eh |
| Electronic Energy | -3262.77213705 | Eh |
| One Electron Energy | -5641.51128527 | Eh |
| Two Electron Energy | 2378.73914822 | Eh |
| Potential Energy | -2618.56981838 | Eh |
| Kinetic Energy | 1306.68372803 | Eh |
| Virial Ratio | 2.00398135 | |
| Dispersion correction | -0.024408543 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.48941 | -52.14768 | 1.34173 |
| y | -2.48407 | 1.66392 | -0.82015 |
| z | -6.69286 | 6.81209 | 0.11923 |
| μ [Debye] | 4.00854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1311.88609036 | Eh |
| Final Single Point Energy | -1311.91049096 | |
| Nuclear Repulsion | 1950.88604669 | Eh |
| Zero point vibrational energy | 0.53918674 | Eh |
| Dispersion correction | -0.024408543 | Eh |
| Total enthalpy | -1311.34250129 | Eh |
| Final Gibbs free energy | -1311.42676806 | Eh |
Report data
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