GENERAL INFO
| Title: | Benfuracarb_CONF683_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387219 |
| 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 | N8 | 1.721988 |
| S1 | N7 | 1.654469 |
| O2 | C9 | 1.462904 |
| O2 | C12 | 1.340372 |
| O3 | C16 | 1.375503 |
| O3 | C24 | 1.345474 |
| O4 | C24 | 1.208072 |
| O5 | C27 | 1.436557 |
| O5 | C25 | 1.325452 |
| O6 | C25 | 1.208243 |
| N7 | C20 | 1.458845 |
| N7 | C19 | 1.472098 |
| N8 | C26 | 1.457807 |
| N8 | C24 | 1.359023 |
| C9 | C14 | 1.512443 |
| C9 | C13 | 1.518856 |
| C9 | C10 | 1.546209 |
| C10 | C11 | 1.498211 |
| C10 | H30 | 1.090953 |
| C10 | H29 | 1.094174 |
| C11 | C12 | 1.386710 |
| C11 | C15 | 1.381731 |
| C12 | C16 | 1.382740 |
| C13 | H32 | 1.090699 |
| C13 | H33 | 1.092070 |
| C13 | H31 | 1.091090 |
| C14 | H35 | 1.090997 |
| C14 | H34 | 1.091183 |
| C14 | H36 | 1.090548 |
| C15 | H37 | 1.082824 |
| C15 | C17 | 1.393544 |
| C16 | C18 | 1.387116 |
| C17 | H38 | 1.081808 |
| C17 | C18 | 1.389097 |
| C18 | H39 | 1.082922 |
| C19 | C21 | 1.524242 |
| C19 | C22 | 1.522736 |
| C19 | H40 | 1.092032 |
| C20 | H42 | 1.089880 |
| C20 | C23 | 1.519925 |
| C20 | H41 | 1.094762 |
| C21 | H43 | 1.091691 |
| C21 | H45 | 1.091126 |
| C21 | H44 | 1.090539 |
| C22 | H46 | 1.091042 |
| C22 | H48 | 1.090454 |
| C22 | H47 | 1.091764 |
| C23 | C25 | 1.502205 |
| C23 | H49 | 1.090771 |
| C23 | H50 | 1.095123 |
| C26 | H53 | 1.090874 |
| C26 | H52 | 1.085856 |
| C26 | H51 | 1.089363 |
| C27 | C28 | 1.511158 |
| C27 | H54 | 1.089081 |
| C27 | H55 | 1.091256 |
| C28 | H56 | 1.089724 |
| C28 | H57 | 1.090861 |
| C28 | H58 | 1.090529 |
Solvation input
| CPCM Dielectric | -0.03564581Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.20711457 | Eh |
| Nuclear Repulsion | 3065.77353539 | Eh |
| Electronic Energy | -4729.98064996 | Eh |
| One Electron Energy | -8375.71715863 | Eh |
| Two Electron Energy | 3645.73650867 | Eh |
| Potential Energy | -3322.13003268 | Eh |
| Kinetic Energy | 1657.92291811 | Eh |
| Virial Ratio | 2.00379040 | |
| Dispersion correction | -0.033108705 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.44351 | 3.87631 | 0.43281 |
| y | 6.37213 | -6.13084 | 0.24129 |
| z | -1.14654 | 1.89133 | 0.74478 |
| μ [Debye] | 2.27380 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.20711457 | Eh |
| Final Single Point Energy | -1664.24022328 | |
| CPCM Dielectric | -0.03564581 | Eh |
| Nuclear Repulsion | 3065.77353539 | Eh |
| Dispersion correction | -0.033108705 | Eh |
Report data
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