GENERAL INFO
| Title: | ethoxisulfuron_CONF1248_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427751 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.643860 |
| S1 | O2 | 1.622425 |
| S1 | O4 | 1.439631 |
| S1 | O5 | 1.431040 |
| O2 | C13 | 1.389297 |
| O3 | C19 | 1.426081 |
| O3 | C14 | 1.340107 |
| O6 | C26 | 1.423974 |
| O6 | C23 | 1.317780 |
| O7 | C27 | 1.424793 |
| O7 | C24 | 1.319872 |
| O8 | C20 | 1.204687 |
| N9 | C20 | 1.386271 |
| N9 | H34 | 1.034465 |
| N10 | C21 | 1.382399 |
| N10 | C20 | 1.376382 |
| N10 | H35 | 1.011696 |
| N11 | C23 | 1.330753 |
| N11 | C21 | 1.322325 |
| N12 | C24 | 1.326172 |
| N12 | C21 | 1.318811 |
| C13 | C14 | 1.399976 |
| C13 | C15 | 1.381168 |
| C14 | C16 | 1.391535 |
| C15 | C17 | 1.388282 |
| C15 | H28 | 1.081834 |
| C16 | C18 | 1.388423 |
| C16 | H29 | 1.081483 |
| C17 | C18 | 1.385394 |
| C17 | H30 | 1.081155 |
| C18 | H31 | 1.081896 |
| C19 | C22 | 1.512478 |
| C19 | H33 | 1.093780 |
| C19 | H32 | 1.089440 |
| C22 | H36 | 1.090706 |
| C22 | H38 | 1.090291 |
| C22 | H37 | 1.090220 |
| C23 | C25 | 1.384994 |
| C24 | C25 | 1.389182 |
| C25 | H39 | 1.080256 |
| C26 | H42 | 1.090499 |
| C26 | H41 | 1.090107 |
| C26 | H40 | 1.086820 |
| C27 | H44 | 1.090398 |
| C27 | H43 | 1.090015 |
| C27 | H45 | 1.086798 |
Solvation input
| CPCM Dielectric | -0.03954205Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1726.38779757 | Eh |
| Nuclear Repulsion | 3074.59824163 | Eh |
| Electronic Energy | -4800.98603920 | Eh |
| One Electron Energy | -8480.75587709 | Eh |
| Two Electron Energy | 3679.76983789 | Eh |
| Potential Energy | -3446.50499011 | Eh |
| Kinetic Energy | 1720.11719254 | Eh |
| Virial Ratio | 2.00364545 | |
| Dispersion correction | -0.032333641 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.77935 | 11.38464 | -4.39471 |
| y | -13.05858 | 11.92833 | -1.13025 |
| z | 12.50800 | -10.58582 | 1.92218 |
| μ [Debye] | 12.52611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.38779757 | Eh |
| Final Single Point Energy | -1726.42013121 | |
| CPCM Dielectric | -0.03954205 | Eh |
| Nuclear Repulsion | 3074.59824163 | Eh |
| Dispersion correction | -0.032333641 | Eh |
Report data
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