GENERAL INFO
| Title: | ethoxisulfuron_CONF1374_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427690 |
| 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 | 1.657208 |
| S1 | O2 | 1.615834 |
| S1 | O5 | 1.437738 |
| S1 | O4 | 1.437098 |
| O2 | C13 | 1.389790 |
| O3 | C19 | 1.424760 |
| O3 | C14 | 1.337299 |
| O6 | C26 | 1.424737 |
| O6 | C23 | 1.319455 |
| O7 | C27 | 1.425064 |
| O7 | C24 | 1.319498 |
| O8 | C20 | 1.211833 |
| N9 | C20 | 1.367082 |
| N9 | H34 | 1.029952 |
| N10 | C21 | 1.378515 |
| N10 | C20 | 1.373731 |
| N10 | H35 | 1.011884 |
| N11 | C23 | 1.330656 |
| N11 | C21 | 1.323327 |
| N12 | C24 | 1.325271 |
| N12 | C21 | 1.319309 |
| C13 | C14 | 1.397355 |
| C13 | C15 | 1.378191 |
| C14 | C16 | 1.390912 |
| C15 | C17 | 1.388910 |
| C15 | H28 | 1.082545 |
| C16 | C18 | 1.389696 |
| C16 | H29 | 1.081382 |
| C17 | C18 | 1.385167 |
| C17 | H30 | 1.081172 |
| C18 | H31 | 1.081972 |
| C19 | C22 | 1.507587 |
| C19 | H33 | 1.094497 |
| C19 | H32 | 1.094393 |
| C22 | H37 | 1.090379 |
| C22 | H36 | 1.090127 |
| C22 | H38 | 1.090093 |
| C23 | C25 | 1.384582 |
| C24 | C25 | 1.390093 |
| C25 | H39 | 1.080208 |
| C26 | H41 | 1.090604 |
| C26 | H40 | 1.089832 |
| C26 | H42 | 1.086695 |
| C27 | H45 | 1.090156 |
| C27 | H43 | 1.090145 |
| C27 | H44 | 1.086915 |
Solvation input
| CPCM Dielectric | -0.04003877Eh |
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 | -1726.39125636 | Eh |
| Nuclear Repulsion | 2906.03105738 | Eh |
| Electronic Energy | -4632.42231374 | Eh |
| One Electron Energy | -8144.06678412 | Eh |
| Two Electron Energy | 3511.64447038 | Eh |
| Potential Energy | -3446.49815461 | Eh |
| Kinetic Energy | 1720.10689825 | Eh |
| Virial Ratio | 2.00365347 | |
| Dispersion correction | -0.025851059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.50541 | 6.44697 | -3.05844 |
| y | 16.92926 | -14.34919 | 2.58007 |
| z | -3.44615 | 2.30827 | -1.13788 |
| μ [Debye] | 10.57388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39125636 | Eh |
| Final Single Point Energy | -1726.41710742 | |
| CPCM Dielectric | -0.04003877 | Eh |
| Nuclear Repulsion | 2906.03105738 | Eh |
| Dispersion correction | -0.025851059 | Eh |
Report data
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