GENERAL INFO
| Title: | Benfuracarb_CONF156_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387290 |
| 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 | 1.656132 |
| S1 | N8 | 1.718486 |
| O2 | C12 | 1.340265 |
| O2 | C9 | 1.450325 |
| O3 | C24 | 1.351708 |
| O3 | C16 | 1.372636 |
| O4 | C24 | 1.199503 |
| O5 | C27 | 1.426609 |
| O5 | C25 | 1.334109 |
| O6 | C25 | 1.200399 |
| N7 | C20 | 1.461440 |
| N7 | C19 | 1.466260 |
| N8 | C24 | 1.367322 |
| N8 | C26 | 1.454910 |
| C9 | C10 | 1.549247 |
| C9 | C13 | 1.515246 |
| C9 | C14 | 1.521257 |
| C10 | C11 | 1.499172 |
| C10 | H30 | 1.095186 |
| C10 | H29 | 1.091469 |
| C11 | C12 | 1.383883 |
| C11 | C15 | 1.381833 |
| C12 | C16 | 1.382809 |
| C13 | H32 | 1.090338 |
| C13 | H33 | 1.090554 |
| C13 | H31 | 1.090677 |
| C14 | H34 | 1.090959 |
| C14 | H36 | 1.090783 |
| C14 | H35 | 1.089992 |
| C15 | C17 | 1.390996 |
| C15 | H37 | 1.082433 |
| C16 | C18 | 1.383956 |
| C17 | H38 | 1.081163 |
| C17 | C18 | 1.389997 |
| C18 | H39 | 1.082179 |
| C19 | H40 | 1.096074 |
| C19 | C21 | 1.518729 |
| C19 | C22 | 1.526748 |
| C20 | H42 | 1.093758 |
| C20 | H41 | 1.090499 |
| C20 | C23 | 1.524015 |
| C21 | H43 | 1.089380 |
| C21 | H45 | 1.090349 |
| C21 | H44 | 1.089474 |
| C22 | H48 | 1.090838 |
| C22 | H46 | 1.089799 |
| C22 | H47 | 1.090459 |
| C23 | C25 | 1.506327 |
| C23 | H50 | 1.089537 |
| C23 | H49 | 1.093680 |
| C26 | H53 | 1.086106 |
| C26 | H51 | 1.089274 |
| C26 | H52 | 1.090709 |
| C27 | H55 | 1.091843 |
| C27 | H54 | 1.090324 |
| C27 | C28 | 1.512827 |
| C28 | H57 | 1.090860 |
| C28 | H56 | 1.088603 |
| C28 | H58 | 1.089636 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17586381 | Eh |
| Nuclear Repulsion | 3230.42274713 | Eh |
| Electronic Energy | -4894.59861094 | Eh |
| One Electron Energy | -8703.28622642 | Eh |
| Two Electron Energy | 3808.68761548 | Eh |
| Potential Energy | -3322.17143340 | Eh |
| Kinetic Energy | 1657.99556959 | Eh |
| Virial Ratio | 2.00372757 | |
| Dispersion correction | -0.038608191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.96027 | 3.01548 | 0.05521 |
| y | -5.89326 | 5.01549 | -0.87778 |
| z | -20.51333 | 19.35249 | -1.16083 |
| μ [Debye] | 3.70185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17586381 | Eh |
| Final Single Point Energy | -1664.21447201 | |
| Nuclear Repulsion | 3230.42274713 | Eh |
| Dispersion correction | -0.038608191 | Eh |
Report data
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