GENERAL INFO
| Title: | Benfuracarb_CONF564_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387265 |
| 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 | 1.657132 |
| S1 | N8 | 1.715882 |
| O2 | C12 | 1.342218 |
| O2 | C9 | 1.450997 |
| O3 | C16 | 1.371850 |
| O3 | C24 | 1.350879 |
| O4 | C24 | 1.198797 |
| O5 | C27 | 1.428575 |
| O5 | C25 | 1.330226 |
| O6 | C25 | 1.202520 |
| N7 | C20 | 1.457802 |
| N7 | C19 | 1.467859 |
| N8 | C24 | 1.368713 |
| N8 | C26 | 1.454616 |
| C9 | C13 | 1.522065 |
| C9 | C14 | 1.514782 |
| C9 | C10 | 1.548271 |
| C10 | H29 | 1.094342 |
| C10 | H30 | 1.091639 |
| C10 | C11 | 1.498856 |
| C11 | C15 | 1.381100 |
| C11 | C12 | 1.384124 |
| C12 | C16 | 1.382142 |
| C13 | H33 | 1.090826 |
| C13 | H32 | 1.091711 |
| C13 | H31 | 1.090842 |
| C14 | H34 | 1.090521 |
| C14 | H35 | 1.090527 |
| C14 | H36 | 1.090082 |
| C15 | H37 | 1.082414 |
| C15 | C17 | 1.390877 |
| C16 | C18 | 1.384922 |
| C17 | H38 | 1.081163 |
| C17 | C18 | 1.388701 |
| C18 | H39 | 1.082043 |
| C19 | C22 | 1.523807 |
| C19 | H40 | 1.092235 |
| C19 | C21 | 1.526732 |
| C20 | H42 | 1.090692 |
| C20 | H41 | 1.093244 |
| C20 | C23 | 1.519416 |
| C21 | H45 | 1.091267 |
| C21 | H44 | 1.090585 |
| C21 | H43 | 1.089820 |
| C22 | H47 | 1.089018 |
| C22 | H48 | 1.090852 |
| C22 | H46 | 1.090117 |
| C23 | C25 | 1.507183 |
| C23 | H49 | 1.093876 |
| C23 | H50 | 1.087959 |
| C26 | H51 | 1.090749 |
| C26 | H52 | 1.086483 |
| C26 | H53 | 1.089207 |
| C27 | H54 | 1.089608 |
| C27 | H55 | 1.091497 |
| C27 | C28 | 1.514316 |
| C28 | H56 | 1.088649 |
| C28 | H58 | 1.089883 |
| C28 | H57 | 1.090654 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17827324 | Eh |
| Nuclear Repulsion | 3128.08976926 | Eh |
| Electronic Energy | -4792.26804250 | Eh |
| One Electron Energy | -8498.91298328 | Eh |
| Two Electron Energy | 3706.64494079 | Eh |
| Potential Energy | -3322.18370276 | Eh |
| Kinetic Energy | 1658.00542952 | Eh |
| Virial Ratio | 2.00372305 | |
| Dispersion correction | -0.035100629 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.35241 | 10.64868 | 0.29627 |
| y | 6.48007 | -6.56250 | -0.08243 |
| z | -21.08191 | 20.42958 | -0.65233 |
| μ [Debye] | 1.83309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17827324 | Eh |
| Final Single Point Energy | -1664.21337386 | |
| Nuclear Repulsion | 3128.08976926 | Eh |
| Dispersion correction | -0.035100629 | Eh |
Report data
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