GENERAL INFO
| Title: | Benfuracarb_CONF586_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387264 |
| 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 | 1.654366 |
| S1 | N8 | 1.718028 |
| O2 | C9 | 1.451181 |
| O2 | C12 | 1.342280 |
| O3 | C16 | 1.371760 |
| O3 | C24 | 1.352276 |
| O4 | C24 | 1.199323 |
| O5 | C25 | 1.331144 |
| O5 | C27 | 1.428667 |
| O6 | C25 | 1.201847 |
| N7 | C20 | 1.458859 |
| N7 | C19 | 1.466839 |
| N8 | C24 | 1.366307 |
| N8 | C26 | 1.454847 |
| C9 | C10 | 1.548245 |
| C9 | C13 | 1.514350 |
| C9 | C14 | 1.521754 |
| C10 | H30 | 1.094838 |
| C10 | H29 | 1.091337 |
| C10 | C11 | 1.499913 |
| C11 | C15 | 1.381263 |
| C11 | C12 | 1.384372 |
| C12 | C16 | 1.382965 |
| C13 | H33 | 1.090454 |
| C13 | H32 | 1.090318 |
| C13 | H31 | 1.090664 |
| C14 | H34 | 1.089854 |
| C14 | H36 | 1.090926 |
| C14 | H35 | 1.090822 |
| C15 | H37 | 1.082402 |
| C15 | C17 | 1.391347 |
| C16 | C18 | 1.384856 |
| C17 | H38 | 1.081225 |
| C17 | C18 | 1.389108 |
| C18 | H39 | 1.082152 |
| C19 | C21 | 1.527162 |
| C19 | H40 | 1.092443 |
| C19 | C22 | 1.523717 |
| C20 | H42 | 1.090432 |
| C20 | H41 | 1.093083 |
| C20 | C23 | 1.519138 |
| C21 | H45 | 1.090655 |
| C21 | H43 | 1.091465 |
| C21 | H44 | 1.090241 |
| C22 | H46 | 1.090329 |
| C22 | H47 | 1.088367 |
| C22 | H48 | 1.090849 |
| C23 | C25 | 1.509061 |
| C23 | H50 | 1.088345 |
| C23 | H49 | 1.094214 |
| C26 | H51 | 1.091531 |
| C26 | H52 | 1.086553 |
| C26 | H53 | 1.088618 |
| C27 | C28 | 1.514408 |
| C27 | H54 | 1.091407 |
| C27 | H55 | 1.089686 |
| C28 | H57 | 1.089983 |
| C28 | H56 | 1.088463 |
| C28 | H58 | 1.090608 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17872551 | Eh |
| Nuclear Repulsion | 3112.17785426 | Eh |
| Electronic Energy | -4776.35657977 | Eh |
| One Electron Energy | -8467.29773746 | Eh |
| Two Electron Energy | 3690.94115769 | Eh |
| Potential Energy | -3322.17387037 | Eh |
| Kinetic Energy | 1657.99514486 | Eh |
| Virial Ratio | 2.00372955 | |
| Dispersion correction | -0.034250038 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.13856 | 8.38943 | 0.25087 |
| y | 3.79417 | -4.00721 | -0.21304 |
| z | -20.27090 | 19.61028 | -0.66062 |
| μ [Debye] | 1.87602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17872551 | Eh |
| Final Single Point Energy | -1664.21297555 | |
| Nuclear Repulsion | 3112.17785426 | Eh |
| Dispersion correction | -0.034250038 | Eh |
Report data
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