GENERAL INFO
| Title: | Benfuracarb_CONF322_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387278 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H30N2O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N7 | 1.656585 |
| S1 | N8 | 1.716842 |
| O2 | C9 | 1.451302 |
| O2 | C12 | 1.342837 |
| O3 | C16 | 1.371881 |
| O3 | C24 | 1.352334 |
| O4 | C24 | 1.199347 |
| O5 | C27 | 1.428146 |
| O5 | C25 | 1.330408 |
| O6 | C25 | 1.202347 |
| N7 | C19 | 1.467088 |
| N7 | C20 | 1.459089 |
| N8 | C24 | 1.366986 |
| N8 | C26 | 1.455183 |
| C9 | C10 | 1.547908 |
| C9 | C13 | 1.514329 |
| C9 | C14 | 1.521616 |
| C10 | H30 | 1.094784 |
| C10 | H29 | 1.091223 |
| C10 | C11 | 1.499588 |
| C11 | C15 | 1.381169 |
| C11 | C12 | 1.384251 |
| C12 | C16 | 1.382585 |
| C13 | H32 | 1.090382 |
| C13 | H33 | 1.090391 |
| C13 | H31 | 1.090645 |
| C14 | H35 | 1.089831 |
| C14 | H36 | 1.090842 |
| C14 | H34 | 1.091009 |
| C15 | H37 | 1.082373 |
| C15 | C17 | 1.391426 |
| C16 | C18 | 1.384839 |
| C17 | H38 | 1.081098 |
| C17 | C18 | 1.389149 |
| C18 | H39 | 1.082120 |
| C19 | C22 | 1.523641 |
| C19 | H40 | 1.092262 |
| C19 | C21 | 1.527157 |
| C20 | H41 | 1.092450 |
| C20 | H42 | 1.090646 |
| C20 | C23 | 1.521312 |
| C21 | H45 | 1.091497 |
| C21 | H44 | 1.090676 |
| C21 | H43 | 1.090415 |
| C22 | H48 | 1.088957 |
| C22 | H46 | 1.090814 |
| C22 | H47 | 1.090334 |
| C23 | H50 | 1.088462 |
| C23 | C25 | 1.508062 |
| C23 | H49 | 1.093019 |
| C26 | H51 | 1.091564 |
| C26 | H52 | 1.086365 |
| C26 | H53 | 1.088514 |
| C27 | H54 | 1.089724 |
| C27 | H55 | 1.091405 |
| C27 | C28 | 1.514359 |
| C28 | H57 | 1.090557 |
| C28 | H58 | 1.089893 |
| C28 | H56 | 1.088614 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17838789 | Eh |
| Nuclear Repulsion | 3137.04515237 | Eh |
| Electronic Energy | -4801.22354026 | Eh |
| One Electron Energy | -8516.90325409 | Eh |
| Two Electron Energy | 3715.67971382 | Eh |
| Potential Energy | -3322.17713251 | Eh |
| Kinetic Energy | 1657.99874462 | Eh |
| Virial Ratio | 2.00372717 | |
| Dispersion correction | -0.035463251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.30561 | 14.28251 | -0.02310 |
| y | 2.48988 | -2.82824 | -0.33835 |
| z | -18.77006 | 18.21806 | -0.55200 |
| μ [Debye] | 1.64672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17838789 | Eh |
| Final Single Point Energy | -1664.21385114 | |
| Nuclear Repulsion | 3137.04515237 | Eh |
| Dispersion correction | -0.035463251 | Eh |
Report data
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