GENERAL INFO
| Title: | Benfuracarb_CONF548_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387268 |
| 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 | 1.660227 |
| S1 | N8 | 1.715936 |
| O2 | C9 | 1.450819 |
| O2 | C12 | 1.338627 |
| O3 | C24 | 1.349892 |
| O3 | C16 | 1.373249 |
| O4 | C24 | 1.198836 |
| O5 | C27 | 1.428818 |
| O5 | C25 | 1.328519 |
| O6 | C25 | 1.203300 |
| N7 | C19 | 1.467484 |
| N7 | C20 | 1.458181 |
| N8 | C26 | 1.455921 |
| N8 | C24 | 1.370560 |
| C9 | C14 | 1.514638 |
| C9 | C13 | 1.521476 |
| C9 | C10 | 1.547855 |
| C10 | C11 | 1.498892 |
| C10 | H30 | 1.091272 |
| C10 | H29 | 1.094825 |
| C11 | C12 | 1.386226 |
| C11 | C15 | 1.380624 |
| C12 | C16 | 1.382311 |
| C13 | H33 | 1.090972 |
| C13 | H31 | 1.090894 |
| C13 | H32 | 1.089820 |
| C14 | H36 | 1.090259 |
| C14 | H35 | 1.090218 |
| C14 | H34 | 1.090406 |
| C15 | H37 | 1.082529 |
| C15 | C17 | 1.391701 |
| C16 | C18 | 1.385725 |
| C17 | H38 | 1.081424 |
| C17 | C18 | 1.388954 |
| C18 | H39 | 1.082612 |
| C19 | C22 | 1.524492 |
| C19 | H40 | 1.092601 |
| C19 | C21 | 1.526693 |
| C20 | H42 | 1.090026 |
| C20 | H41 | 1.093903 |
| C20 | C23 | 1.521883 |
| C21 | H45 | 1.090634 |
| C21 | H44 | 1.089690 |
| C21 | H43 | 1.091265 |
| C22 | H46 | 1.089355 |
| C22 | H47 | 1.090539 |
| C22 | H48 | 1.091060 |
| C23 | C25 | 1.505267 |
| C23 | H49 | 1.089131 |
| C23 | H50 | 1.094688 |
| C26 | H52 | 1.089852 |
| C26 | H53 | 1.086519 |
| C26 | H51 | 1.091141 |
| C27 | C28 | 1.509890 |
| C27 | H55 | 1.093496 |
| C27 | H54 | 1.091015 |
| C28 | H56 | 1.089845 |
| C28 | H57 | 1.090030 |
| C28 | H58 | 1.090016 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17816063 | Eh |
| Nuclear Repulsion | 3126.15175717 | Eh |
| Electronic Energy | -4790.32991780 | Eh |
| One Electron Energy | -8495.12364148 | Eh |
| Two Electron Energy | 3704.79372368 | Eh |
| Potential Energy | -3322.16901485 | Eh |
| Kinetic Energy | 1657.99085422 | Eh |
| Virial Ratio | 2.00373181 | |
| Dispersion correction | -0.035262002 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.50634 | 1.79945 | 0.29311 |
| y | 0.91738 | -1.13339 | -0.21601 |
| z | 0.50880 | 0.03943 | 0.54823 |
| μ [Debye] | 1.67282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17816063 | Eh |
| Final Single Point Energy | -1664.21342263 | |
| Nuclear Repulsion | 3126.15175717 | Eh |
| Dispersion correction | -0.035262002 | Eh |
Report data
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