GENERAL INFO
| Title: | Benfuracarb_CONF323_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387277 |
| 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 | 1.655678 |
| S1 | N8 | 1.716946 |
| O2 | C12 | 1.342214 |
| O2 | C9 | 1.451996 |
| O3 | C16 | 1.371099 |
| O3 | C24 | 1.351353 |
| O4 | C24 | 1.198979 |
| O5 | C27 | 1.428571 |
| O5 | C25 | 1.330751 |
| O6 | C25 | 1.202160 |
| N7 | C20 | 1.458714 |
| N7 | C19 | 1.467527 |
| N8 | C24 | 1.367429 |
| N8 | C26 | 1.454914 |
| C9 | C14 | 1.521563 |
| C9 | C10 | 1.547676 |
| C9 | C13 | 1.514462 |
| C10 | H30 | 1.094874 |
| C10 | H29 | 1.091345 |
| C10 | C11 | 1.499373 |
| C11 | C12 | 1.384537 |
| C11 | C15 | 1.381100 |
| C12 | C16 | 1.383063 |
| C13 | H32 | 1.090323 |
| C13 | H33 | 1.090519 |
| C13 | H31 | 1.090461 |
| C14 | H34 | 1.090882 |
| C14 | H36 | 1.090849 |
| C14 | H35 | 1.089852 |
| C15 | H37 | 1.082400 |
| C15 | C17 | 1.391058 |
| C16 | C18 | 1.385179 |
| C17 | H38 | 1.081215 |
| C17 | C18 | 1.388725 |
| C18 | H39 | 1.082133 |
| C19 | C22 | 1.523666 |
| C19 | H40 | 1.092328 |
| C19 | C21 | 1.526603 |
| C20 | H42 | 1.090463 |
| C20 | H41 | 1.093557 |
| C20 | C23 | 1.519469 |
| C21 | H44 | 1.091348 |
| C21 | H43 | 1.090612 |
| C21 | H45 | 1.090147 |
| C22 | H47 | 1.088833 |
| C22 | H48 | 1.090868 |
| C22 | H46 | 1.090245 |
| C23 | H50 | 1.088137 |
| C23 | C25 | 1.508517 |
| C23 | H49 | 1.093843 |
| C26 | H53 | 1.090890 |
| C26 | H51 | 1.086256 |
| C26 | H52 | 1.089047 |
| C27 | H54 | 1.089697 |
| C27 | H55 | 1.091530 |
| C27 | C28 | 1.514286 |
| C28 | H56 | 1.089782 |
| C28 | H58 | 1.090597 |
| C28 | H57 | 1.088616 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17905963 | Eh |
| Nuclear Repulsion | 3120.82749902 | Eh |
| Electronic Energy | -4785.00655865 | Eh |
| One Electron Energy | -8484.53534679 | Eh |
| Two Electron Energy | 3699.52878814 | Eh |
| Potential Energy | -3322.17559157 | Eh |
| Kinetic Energy | 1657.99653194 | Eh |
| Virial Ratio | 2.00372891 | |
| Dispersion correction | -0.034564568 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.49258 | 12.63620 | 0.14362 |
| y | 3.07203 | -3.32546 | -0.25343 |
| z | -18.69848 | 18.10803 | -0.59044 |
| μ [Debye] | 1.67350 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17905963 | Eh |
| Final Single Point Energy | -1664.2136242 | |
| Nuclear Repulsion | 3120.82749902 | Eh |
| Dispersion correction | -0.034564568 | Eh |
Report data
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