GENERAL INFO
| Title: | Benfuracarb_CONF548_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387227 |
| 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 | 1.655684 |
| S1 | N8 | 1.722176 |
| O2 | C9 | 1.463452 |
| O2 | C12 | 1.339212 |
| O3 | C24 | 1.345638 |
| O3 | C16 | 1.375900 |
| O4 | C24 | 1.207712 |
| O5 | C27 | 1.436852 |
| O5 | C25 | 1.323966 |
| O6 | C25 | 1.209066 |
| N7 | C19 | 1.472174 |
| N7 | C20 | 1.458996 |
| N8 | C26 | 1.457605 |
| N8 | C24 | 1.358658 |
| C9 | C14 | 1.513275 |
| C9 | C13 | 1.518466 |
| C9 | C10 | 1.547631 |
| C10 | C11 | 1.497646 |
| C10 | H30 | 1.091211 |
| C10 | H29 | 1.093815 |
| C11 | C12 | 1.386155 |
| C11 | C15 | 1.381855 |
| C12 | C16 | 1.382239 |
| C13 | H33 | 1.090744 |
| C13 | H31 | 1.092046 |
| C13 | H32 | 1.091061 |
| C14 | H36 | 1.091126 |
| C14 | H35 | 1.091193 |
| C14 | H34 | 1.090663 |
| C15 | H37 | 1.082855 |
| C15 | C17 | 1.393446 |
| C16 | C18 | 1.386496 |
| C17 | H38 | 1.081710 |
| C17 | C18 | 1.389601 |
| C18 | H39 | 1.083207 |
| C19 | C22 | 1.522451 |
| C19 | C21 | 1.524368 |
| C19 | H40 | 1.092028 |
| C20 | H42 | 1.089601 |
| C20 | H41 | 1.094665 |
| C20 | C23 | 1.522789 |
| C21 | H45 | 1.090927 |
| C21 | H44 | 1.090329 |
| C21 | H43 | 1.091540 |
| C22 | H46 | 1.090322 |
| C22 | H47 | 1.090835 |
| C22 | H48 | 1.091498 |
| C23 | C25 | 1.502615 |
| C23 | H49 | 1.088965 |
| C23 | H50 | 1.095012 |
| C26 | H52 | 1.088611 |
| C26 | H53 | 1.085289 |
| C26 | H51 | 1.090351 |
| C27 | H55 | 1.093487 |
| C27 | C28 | 1.508046 |
| C27 | H54 | 1.092431 |
| C28 | H56 | 1.091053 |
| C28 | H57 | 1.090196 |
| C28 | H58 | 1.091646 |
Solvation input
| CPCM Dielectric | -0.03625865Eh |
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 | -1664.20744980 | Eh |
| Nuclear Repulsion | 3109.75128076 | Eh |
| Electronic Energy | -4773.95873057 | Eh |
| One Electron Energy | -8463.51182005 | Eh |
| Two Electron Energy | 3689.55308948 | Eh |
| Potential Energy | -3322.13346501 | Eh |
| Kinetic Energy | 1657.92601520 | Eh |
| Virial Ratio | 2.00378873 | |
| Dispersion correction | -0.034722370 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.06080 | 1.59325 | 0.53245 |
| y | 1.34199 | -1.40523 | -0.06324 |
| z | 0.14646 | 0.53760 | 0.68406 |
| μ [Debye] | 2.20924 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.2074498 | Eh |
| Final Single Point Energy | -1664.24217217 | |
| CPCM Dielectric | -0.03625865 | Eh |
| Nuclear Repulsion | 3109.75128076 | Eh |
| Dispersion correction | -0.034722370 | Eh |
Report data
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