GENERAL INFO
| Title: | Benfuracarb_CONF504_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387269 |
| 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 | N8 | 1.713639 |
| S1 | N7 | 1.657427 |
| O2 | C9 | 1.450247 |
| O2 | C12 | 1.339728 |
| O3 | C16 | 1.374032 |
| O3 | C24 | 1.349538 |
| O4 | C24 | 1.199081 |
| O5 | C27 | 1.429583 |
| O5 | C25 | 1.330543 |
| O6 | C25 | 1.203213 |
| N7 | C19 | 1.466590 |
| N7 | C20 | 1.457539 |
| N8 | C26 | 1.455739 |
| N8 | C24 | 1.369996 |
| C9 | C14 | 1.514605 |
| C9 | C13 | 1.521709 |
| C9 | C10 | 1.547707 |
| C10 | C11 | 1.499243 |
| C10 | H30 | 1.091324 |
| C10 | H29 | 1.094913 |
| C11 | C12 | 1.386158 |
| C11 | C15 | 1.380746 |
| C12 | C16 | 1.382679 |
| C13 | H33 | 1.090939 |
| C13 | H31 | 1.090843 |
| C13 | H32 | 1.089829 |
| C14 | H34 | 1.090275 |
| C14 | H36 | 1.090285 |
| C14 | H35 | 1.090415 |
| C15 | H37 | 1.082541 |
| C15 | C17 | 1.391522 |
| C16 | C18 | 1.385950 |
| C17 | C18 | 1.388782 |
| C17 | H38 | 1.081373 |
| C18 | H39 | 1.082631 |
| C19 | C22 | 1.524816 |
| C19 | C21 | 1.526304 |
| C19 | H40 | 1.092437 |
| C20 | H42 | 1.090886 |
| C20 | H41 | 1.093336 |
| C20 | C23 | 1.518884 |
| C21 | H45 | 1.090485 |
| C21 | H44 | 1.089644 |
| C21 | H43 | 1.091245 |
| C22 | H46 | 1.089285 |
| C22 | H47 | 1.090530 |
| C22 | H48 | 1.091233 |
| C23 | C25 | 1.504367 |
| C23 | H49 | 1.093439 |
| C23 | H50 | 1.092912 |
| C26 | H52 | 1.089574 |
| C26 | H53 | 1.090837 |
| C26 | H51 | 1.086405 |
| C27 | H54 | 1.091339 |
| C27 | C28 | 1.514114 |
| C27 | H55 | 1.089801 |
| C28 | H57 | 1.090657 |
| C28 | H56 | 1.089730 |
| C28 | H58 | 1.088859 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17901218 | Eh |
| Nuclear Repulsion | 3071.72431734 | Eh |
| Electronic Energy | -4735.90332952 | Eh |
| One Electron Energy | -8386.42640715 | Eh |
| Two Electron Energy | 3650.52307763 | Eh |
| Potential Energy | -3322.16227696 | Eh |
| Kinetic Energy | 1657.98326478 | Eh |
| Virial Ratio | 2.00373692 | |
| Dispersion correction | -0.033454206 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.34773 | 2.52954 | 0.18181 |
| y | 2.63102 | -2.47432 | 0.15670 |
| z | -2.55242 | 3.04410 | 0.49168 |
| μ [Debye] | 1.39072 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17901218 | Eh |
| Final Single Point Energy | -1664.21246638 | |
| Nuclear Repulsion | 3071.72431734 | Eh |
| Dispersion correction | -0.033454206 | Eh |
Report data
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