GENERAL INFO
| Title: | ethoxisulfuron_CONF1320_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427708 |
| 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 | 1.642262 |
| S1 | O2 | 1.617528 |
| S1 | O4 | 1.436000 |
| S1 | O5 | 1.434480 |
| O2 | C13 | 1.388935 |
| O3 | C19 | 1.424723 |
| O3 | C14 | 1.342521 |
| O6 | C26 | 1.425809 |
| O6 | C23 | 1.318409 |
| O7 | C27 | 1.424714 |
| O7 | C24 | 1.318980 |
| O8 | C20 | 1.205893 |
| N9 | C20 | 1.382209 |
| N9 | H34 | 1.036818 |
| N10 | C21 | 1.378339 |
| N10 | C20 | 1.377869 |
| N10 | H35 | 1.011786 |
| N11 | C23 | 1.330134 |
| N11 | C21 | 1.322768 |
| N12 | C24 | 1.325907 |
| N12 | C21 | 1.319474 |
| C13 | C14 | 1.399133 |
| C13 | C15 | 1.379840 |
| C14 | C16 | 1.391646 |
| C15 | C17 | 1.387005 |
| C15 | H28 | 1.082056 |
| C16 | C18 | 1.388475 |
| C16 | H29 | 1.081181 |
| C17 | C18 | 1.385279 |
| C17 | H30 | 1.081143 |
| C18 | H31 | 1.082012 |
| C19 | C22 | 1.512944 |
| C19 | H32 | 1.093890 |
| C19 | H33 | 1.089878 |
| C22 | H36 | 1.090696 |
| C22 | H38 | 1.090248 |
| C22 | H37 | 1.090033 |
| C23 | C25 | 1.384191 |
| C24 | C25 | 1.390782 |
| C25 | H39 | 1.080173 |
| C26 | H41 | 1.090922 |
| C26 | H42 | 1.090374 |
| C26 | H40 | 1.086675 |
| C27 | H43 | 1.090253 |
| C27 | H45 | 1.089942 |
| C27 | H44 | 1.086875 |
Solvation input
| CPCM Dielectric | -0.03870341Eh |
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 | -1726.38986981 | Eh |
| Nuclear Repulsion | 2973.23262040 | Eh |
| Electronic Energy | -4699.62249020 | Eh |
| One Electron Energy | -8278.61013182 | Eh |
| Two Electron Energy | 3578.98764161 | Eh |
| Potential Energy | -3446.50379399 | Eh |
| Kinetic Energy | 1720.11392418 | Eh |
| Virial Ratio | 2.00364856 | |
| Dispersion correction | -0.027712770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.73636 | 6.78017 | -2.95619 |
| y | -20.85721 | 17.89369 | -2.96352 |
| z | 3.26197 | -2.30254 | 0.95942 |
| μ [Debye] | 10.91555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.38986981 | Eh |
| Final Single Point Energy | -1726.41758258 | |
| CPCM Dielectric | -0.03870341 | Eh |
| Nuclear Repulsion | 2973.2326204 | Eh |
| Dispersion correction | -0.027712770 | Eh |
Report data
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