GENERAL INFO
| Title: | Benfuracarb_CONF350_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387275 |
| 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 | 1.656219 |
| S1 | N8 | 1.714441 |
| O2 | C9 | 1.453161 |
| O2 | C12 | 1.341490 |
| O3 | C24 | 1.350755 |
| O3 | C16 | 1.374653 |
| O4 | C24 | 1.198882 |
| O5 | C27 | 1.428951 |
| O5 | C25 | 1.331124 |
| O6 | C25 | 1.203123 |
| N7 | C20 | 1.457582 |
| N7 | C19 | 1.466871 |
| N8 | C24 | 1.368952 |
| N8 | C26 | 1.455515 |
| C9 | C10 | 1.546256 |
| C9 | C14 | 1.514348 |
| C9 | C13 | 1.521281 |
| C10 | C11 | 1.498707 |
| C10 | H30 | 1.091359 |
| C10 | H29 | 1.094652 |
| C11 | C15 | 1.380096 |
| C11 | C12 | 1.386304 |
| C12 | C16 | 1.382255 |
| C13 | H31 | 1.091905 |
| C13 | H33 | 1.091104 |
| C13 | H32 | 1.089241 |
| C14 | H36 | 1.090055 |
| C14 | H34 | 1.090420 |
| C14 | H35 | 1.090380 |
| C15 | H37 | 1.082451 |
| C15 | C17 | 1.391568 |
| C16 | C18 | 1.385791 |
| C17 | C18 | 1.387839 |
| C17 | H38 | 1.081162 |
| C18 | H39 | 1.082209 |
| C19 | H40 | 1.092397 |
| C19 | C22 | 1.524799 |
| C19 | C21 | 1.526784 |
| C20 | C23 | 1.520010 |
| C20 | H42 | 1.089956 |
| C20 | H41 | 1.094798 |
| C21 | H45 | 1.089639 |
| C21 | H43 | 1.090618 |
| C21 | H44 | 1.091078 |
| C22 | H47 | 1.091072 |
| C22 | H48 | 1.089371 |
| C22 | H46 | 1.090588 |
| C23 | H50 | 1.095370 |
| C23 | H49 | 1.089432 |
| C23 | C25 | 1.507010 |
| C26 | H52 | 1.086157 |
| C26 | H53 | 1.088821 |
| C26 | H51 | 1.090628 |
| C27 | C28 | 1.514210 |
| C27 | H54 | 1.089569 |
| C27 | H55 | 1.091599 |
| C28 | H58 | 1.089824 |
| C28 | H56 | 1.088630 |
| C28 | H57 | 1.090536 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17876470 | Eh |
| Nuclear Repulsion | 3132.58288283 | Eh |
| Electronic Energy | -4796.76164754 | Eh |
| One Electron Energy | -8508.00779065 | Eh |
| Two Electron Energy | 3711.24614311 | Eh |
| Potential Energy | -3322.16442714 | Eh |
| Kinetic Energy | 1657.98566244 | Eh |
| Virial Ratio | 2.00373532 | |
| Dispersion correction | -0.034283371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.22998 | 2.67173 | 0.44175 |
| y | 8.17101 | -7.71615 | 0.45487 |
| z | -24.09316 | 23.41502 | -0.67814 |
| μ [Debye] | 2.35981 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.1787647 | Eh |
| Final Single Point Energy | -1664.21304807 | |
| Nuclear Repulsion | 3132.58288283 | Eh |
| Dispersion correction | -0.034283371 | Eh |
Report data
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