GENERAL INFO
| Title: | Benfuracarb_CONF450_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387231 |
| 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 | 1.722249 |
| S1 | N7 | 1.652717 |
| O2 | C9 | 1.462538 |
| O2 | C12 | 1.340549 |
| O3 | C16 | 1.376560 |
| O3 | C24 | 1.345462 |
| O4 | C24 | 1.208190 |
| O5 | C27 | 1.436252 |
| O5 | C25 | 1.325595 |
| O6 | C25 | 1.208006 |
| N7 | C19 | 1.471093 |
| N7 | C20 | 1.459050 |
| N8 | C26 | 1.457207 |
| N8 | C24 | 1.358824 |
| C9 | C14 | 1.512325 |
| C9 | C13 | 1.519233 |
| C9 | C10 | 1.545802 |
| C10 | C11 | 1.498314 |
| C10 | H30 | 1.090889 |
| C10 | H29 | 1.094256 |
| C11 | C12 | 1.387013 |
| C11 | C15 | 1.381633 |
| C12 | C16 | 1.382544 |
| C13 | H33 | 1.090682 |
| C13 | H31 | 1.092070 |
| C13 | H32 | 1.091046 |
| C14 | H34 | 1.090964 |
| C14 | H36 | 1.091172 |
| C14 | H35 | 1.090509 |
| C15 | H37 | 1.082839 |
| C15 | C17 | 1.393557 |
| C16 | C18 | 1.386963 |
| C17 | C18 | 1.389116 |
| C17 | H38 | 1.081773 |
| C18 | H39 | 1.082965 |
| C19 | C22 | 1.523121 |
| C19 | C21 | 1.524040 |
| C19 | H40 | 1.092124 |
| C20 | H41 | 1.094133 |
| C20 | H42 | 1.090105 |
| C20 | C23 | 1.518732 |
| C21 | H45 | 1.090335 |
| C21 | H44 | 1.091767 |
| C21 | H43 | 1.091062 |
| C22 | H46 | 1.090474 |
| C22 | H47 | 1.091071 |
| C22 | H48 | 1.091655 |
| C23 | C25 | 1.502164 |
| C23 | H49 | 1.093238 |
| C23 | H50 | 1.093810 |
| C26 | H53 | 1.085507 |
| C26 | H51 | 1.090060 |
| C26 | H52 | 1.089530 |
| C27 | H54 | 1.090988 |
| C27 | C28 | 1.510839 |
| C27 | H55 | 1.089231 |
| C28 | H58 | 1.090905 |
| C28 | H57 | 1.090439 |
| C28 | H56 | 1.089775 |
Solvation input
| CPCM Dielectric | -0.03540771Eh |
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 | -1664.20702457 | Eh |
| Nuclear Repulsion | 3060.85841933 | Eh |
| Electronic Energy | -4725.06544390 | Eh |
| One Electron Energy | -8365.92852946 | Eh |
| Two Electron Energy | 3640.86308556 | Eh |
| Potential Energy | -3322.13145037 | Eh |
| Kinetic Energy | 1657.92442579 | Eh |
| Virial Ratio | 2.00378944 | |
| Dispersion correction | -0.033200462 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.12573 | 2.46646 | 0.34073 |
| y | 2.96511 | -2.54724 | 0.41787 |
| z | -2.97502 | 3.67859 | 0.70357 |
| μ [Debye] | 2.25307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.20702457 | Eh |
| Final Single Point Energy | -1664.24022504 | |
| CPCM Dielectric | -0.03540771 | Eh |
| Nuclear Repulsion | 3060.85841933 | Eh |
| Dispersion correction | -0.033200462 | Eh |
Report data
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