GENERAL INFO
| Title: | ethoxisulfuron_CONF1280_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427733 |
| 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 | 1.644004 |
| S1 | O2 | 1.620317 |
| S1 | O4 | 1.439588 |
| S1 | O5 | 1.431846 |
| O2 | C13 | 1.390654 |
| O3 | C19 | 1.427298 |
| O3 | C14 | 1.339920 |
| O6 | C26 | 1.424915 |
| O6 | C23 | 1.317916 |
| O7 | C27 | 1.425040 |
| O7 | C24 | 1.319037 |
| O8 | C20 | 1.205174 |
| N9 | C20 | 1.383499 |
| N9 | H34 | 1.035202 |
| N10 | C21 | 1.379816 |
| N10 | C20 | 1.377378 |
| N10 | H35 | 1.011754 |
| N11 | C23 | 1.330600 |
| N11 | C21 | 1.322178 |
| N12 | C24 | 1.325916 |
| N12 | C21 | 1.319275 |
| C13 | C14 | 1.399450 |
| C13 | C15 | 1.381815 |
| C14 | C16 | 1.392990 |
| C15 | C17 | 1.387558 |
| C15 | H28 | 1.081780 |
| C16 | C18 | 1.387938 |
| C16 | H29 | 1.081461 |
| C17 | C18 | 1.385747 |
| C17 | H30 | 1.081087 |
| C18 | H31 | 1.081923 |
| C19 | C22 | 1.506741 |
| C19 | H32 | 1.094403 |
| C19 | H33 | 1.093984 |
| C22 | H36 | 1.089990 |
| C22 | H38 | 1.089335 |
| C22 | H37 | 1.088565 |
| C23 | C25 | 1.384775 |
| C24 | C25 | 1.390401 |
| C25 | H39 | 1.080098 |
| C26 | H42 | 1.090713 |
| C26 | H41 | 1.089707 |
| C26 | H40 | 1.086646 |
| C27 | H43 | 1.090128 |
| C27 | H45 | 1.089861 |
| C27 | H44 | 1.086632 |
Solvation input
| CPCM Dielectric | -0.03898782Eh |
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 | -1726.39132948 | Eh |
| Nuclear Repulsion | 3057.53443313 | Eh |
| Electronic Energy | -4783.92576261 | Eh |
| One Electron Energy | -8446.64947041 | Eh |
| Two Electron Energy | 3662.72370780 | Eh |
| Potential Energy | -3446.51118754 | Eh |
| Kinetic Energy | 1720.11985805 | Eh |
| Virial Ratio | 2.00364595 | |
| Dispersion correction | -0.031714052 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.71220 | 12.36525 | -4.34696 |
| y | -4.60393 | 4.78059 | 0.17666 |
| z | 14.48653 | -12.43000 | 2.05653 |
| μ [Debye] | 12.23145 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39132948 | Eh |
| Final Single Point Energy | -1726.42304354 | |
| CPCM Dielectric | -0.03898782 | Eh |
| Nuclear Repulsion | 3057.53443313 | Eh |
| Dispersion correction | -0.031714052 | Eh |
Report data
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