GENERAL INFO
| Title: | Benfuracarb_CONF554_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387267 |
| 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 | 1.660166 |
| S1 | N8 | 1.716233 |
| O2 | C9 | 1.451412 |
| O2 | C12 | 1.339173 |
| O3 | C16 | 1.372777 |
| O3 | C24 | 1.350294 |
| O4 | C24 | 1.198868 |
| O5 | C27 | 1.428721 |
| O5 | C25 | 1.328496 |
| O6 | C25 | 1.203222 |
| N7 | C19 | 1.467431 |
| N7 | C20 | 1.458326 |
| N8 | C26 | 1.456237 |
| N8 | C24 | 1.370567 |
| C9 | C10 | 1.547347 |
| C9 | C13 | 1.514283 |
| C9 | C14 | 1.521801 |
| C10 | C11 | 1.499034 |
| C10 | H29 | 1.091238 |
| C10 | H30 | 1.094943 |
| C11 | C12 | 1.386184 |
| C11 | C15 | 1.380537 |
| C12 | C16 | 1.382189 |
| C13 | H32 | 1.090232 |
| C13 | H31 | 1.090407 |
| C13 | H33 | 1.090207 |
| C14 | H36 | 1.090945 |
| C14 | H35 | 1.090939 |
| C14 | H34 | 1.089877 |
| C15 | H37 | 1.082505 |
| C15 | C17 | 1.391821 |
| C16 | C18 | 1.385755 |
| C17 | H38 | 1.081428 |
| C17 | C18 | 1.388966 |
| C18 | H39 | 1.082642 |
| C19 | C21 | 1.524608 |
| C19 | H40 | 1.092555 |
| C19 | C22 | 1.526466 |
| C20 | H42 | 1.093910 |
| C20 | H41 | 1.090041 |
| C20 | C23 | 1.522067 |
| C21 | H43 | 1.090576 |
| C21 | H45 | 1.089348 |
| C21 | H44 | 1.091057 |
| C22 | H47 | 1.090651 |
| C22 | H46 | 1.089748 |
| C22 | H48 | 1.091261 |
| C23 | H49 | 1.094697 |
| C23 | C25 | 1.505405 |
| C23 | H50 | 1.089082 |
| C26 | H52 | 1.089868 |
| C26 | H51 | 1.086356 |
| C26 | H53 | 1.090844 |
| C27 | H55 | 1.090974 |
| C27 | H54 | 1.093505 |
| C27 | C28 | 1.509969 |
| C28 | H56 | 1.089869 |
| C28 | H58 | 1.090036 |
| C28 | H57 | 1.089998 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17813375 | Eh |
| Nuclear Repulsion | 3130.06420934 | Eh |
| Electronic Energy | -4794.24234309 | Eh |
| One Electron Energy | -8502.95042811 | Eh |
| Two Electron Energy | 3708.70808502 | Eh |
| Potential Energy | -3322.16546398 | Eh |
| Kinetic Energy | 1657.98733023 | Eh |
| Virial Ratio | 2.00373393 | |
| Dispersion correction | -0.035436563 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.55197 | 1.82479 | 0.27282 |
| y | 1.01369 | -1.21817 | -0.20448 |
| z | -0.78478 | 0.20046 | -0.58432 |
| μ [Debye] | 1.71957 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17813375 | Eh |
| Final Single Point Energy | -1664.21357031 | |
| Nuclear Repulsion | 3130.06420934 | Eh |
| Dispersion correction | -0.035436563 | Eh |
Report data
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