GENERAL INFO
| Title: | ethoxisulfuron_CONF1307_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427717 |
| 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 | 1.642088 |
| S1 | O2 | 1.616782 |
| S1 | O4 | 1.437078 |
| S1 | O5 | 1.435506 |
| O2 | C13 | 1.389926 |
| O3 | C19 | 1.424663 |
| O3 | C14 | 1.340951 |
| O6 | C26 | 1.425807 |
| O6 | C23 | 1.318820 |
| O7 | C27 | 1.425404 |
| O7 | C24 | 1.318779 |
| O8 | C20 | 1.205795 |
| N9 | C20 | 1.381164 |
| N9 | H34 | 1.035958 |
| N10 | C21 | 1.378003 |
| N10 | C20 | 1.377761 |
| N10 | H35 | 1.012033 |
| N11 | C23 | 1.330729 |
| N11 | C21 | 1.323009 |
| N12 | C24 | 1.325886 |
| N12 | C21 | 1.319170 |
| C13 | C14 | 1.399069 |
| C13 | C15 | 1.379463 |
| C14 | C16 | 1.392157 |
| C15 | C17 | 1.387554 |
| C15 | H28 | 1.081673 |
| C16 | C18 | 1.388655 |
| C16 | H29 | 1.081167 |
| C17 | C18 | 1.384836 |
| C17 | H30 | 1.081260 |
| C18 | H31 | 1.082052 |
| C19 | C22 | 1.507136 |
| C19 | H33 | 1.094710 |
| C19 | H32 | 1.094549 |
| C22 | H37 | 1.090080 |
| C22 | H36 | 1.090011 |
| C22 | H38 | 1.089209 |
| C23 | C25 | 1.384219 |
| C24 | C25 | 1.391146 |
| C25 | H39 | 1.080076 |
| C26 | H42 | 1.091101 |
| C26 | H40 | 1.090345 |
| C26 | H41 | 1.086691 |
| C27 | H44 | 1.090104 |
| C27 | H43 | 1.089969 |
| C27 | H45 | 1.086798 |
Solvation input
| CPCM Dielectric | -0.03805973Eh |
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 | -1726.39162856 | Eh |
| Nuclear Repulsion | 2969.84665787 | Eh |
| Electronic Energy | -4696.23828643 | Eh |
| One Electron Energy | -8271.95340355 | Eh |
| Two Electron Energy | 3575.71511712 | Eh |
| Potential Energy | -3446.49743216 | Eh |
| Kinetic Energy | 1720.10580360 | Eh |
| Virial Ratio | 2.00365432 | |
| Dispersion correction | -0.027749100 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.31185 | 8.32735 | -2.98449 |
| y | -18.41160 | 15.54724 | -2.86436 |
| z | 5.21112 | -4.31645 | 0.89467 |
| μ [Debye] | 10.75761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39162856 | Eh |
| Final Single Point Energy | -1726.41937766 | |
| CPCM Dielectric | -0.03805973 | Eh |
| Nuclear Repulsion | 2969.84665787 | Eh |
| Dispersion correction | -0.027749100 | Eh |
Report data
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