GENERAL INFO
| Title: | Benfuracarb_CONF319_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387280 |
| 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 | 1.656854 |
| S1 | N8 | 1.717150 |
| O2 | C9 | 1.451255 |
| O2 | C12 | 1.342919 |
| O3 | C16 | 1.372086 |
| O3 | C24 | 1.352589 |
| O4 | C24 | 1.199429 |
| O5 | C27 | 1.427815 |
| O5 | C25 | 1.331051 |
| O6 | C25 | 1.202008 |
| N7 | C19 | 1.466827 |
| N7 | C20 | 1.459191 |
| N8 | C24 | 1.366544 |
| N8 | C26 | 1.455105 |
| C9 | C10 | 1.547923 |
| C9 | C13 | 1.513990 |
| C9 | C14 | 1.521459 |
| C10 | C11 | 1.499733 |
| C10 | H30 | 1.094781 |
| C10 | H29 | 1.091253 |
| C11 | C15 | 1.381177 |
| C11 | C12 | 1.384286 |
| C12 | C16 | 1.382292 |
| C13 | H32 | 1.090411 |
| C13 | H31 | 1.090297 |
| C13 | H33 | 1.090686 |
| C14 | H36 | 1.090892 |
| C14 | H34 | 1.089953 |
| C14 | H35 | 1.090798 |
| C15 | C17 | 1.391640 |
| C15 | H37 | 1.082356 |
| C16 | C18 | 1.384917 |
| C17 | H38 | 1.081194 |
| C17 | C18 | 1.389074 |
| C18 | H39 | 1.082175 |
| C19 | C22 | 1.524089 |
| C19 | H40 | 1.092395 |
| C19 | C21 | 1.527280 |
| C20 | H41 | 1.092517 |
| C20 | H42 | 1.090751 |
| C20 | C23 | 1.522872 |
| C21 | H45 | 1.091451 |
| C21 | H44 | 1.090623 |
| C21 | H43 | 1.090251 |
| C22 | H47 | 1.088770 |
| C22 | H48 | 1.090752 |
| C22 | H46 | 1.090400 |
| C23 | H49 | 1.092390 |
| C23 | H50 | 1.088217 |
| C23 | C25 | 1.507618 |
| C26 | H53 | 1.091393 |
| C26 | H51 | 1.086425 |
| C26 | H52 | 1.088534 |
| C27 | H54 | 1.089651 |
| C27 | H55 | 1.091348 |
| C27 | C28 | 1.514724 |
| C28 | H58 | 1.090551 |
| C28 | H56 | 1.089994 |
| C28 | H57 | 1.088580 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17767921 | Eh |
| Nuclear Repulsion | 3146.79270176 | Eh |
| Electronic Energy | -4810.97038097 | Eh |
| One Electron Energy | -8536.38424226 | Eh |
| Two Electron Energy | 3725.41386129 | Eh |
| Potential Energy | -3322.17836484 | Eh |
| Kinetic Energy | 1658.00068563 | Eh |
| Virial Ratio | 2.00372557 | |
| Dispersion correction | -0.035834032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.12594 | 15.01736 | -0.10858 |
| y | 1.53645 | -1.96630 | -0.42986 |
| z | -18.25134 | 17.73002 | -0.52132 |
| μ [Debye] | 1.73950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17767921 | Eh |
| Final Single Point Energy | -1664.21351324 | |
| Nuclear Repulsion | 3146.79270176 | Eh |
| Dispersion correction | -0.035834032 | Eh |
Report data
This HTML file
