GENERAL INFO
| Title: | ethoxisulfuron_CONF1336_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/225593 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.643841 |
| S1 | O2 | 1.615235 |
| S1 | O5 | 1.436624 |
| S1 | O4 | 1.434918 |
| O2 | C13 | 1.389395 |
| O3 | C19 | 1.424683 |
| O3 | C14 | 1.341586 |
| O6 | C26 | 1.425695 |
| O6 | C23 | 1.318483 |
| O7 | C27 | 1.425011 |
| O7 | C24 | 1.319188 |
| O8 | C20 | 1.206514 |
| N9 | C20 | 1.379395 |
| N9 | H34 | 1.035107 |
| N10 | C21 | 1.378297 |
| N10 | C20 | 1.377263 |
| N10 | H35 | 1.011815 |
| N11 | C23 | 1.330286 |
| N11 | C21 | 1.322721 |
| N12 | C24 | 1.325685 |
| N12 | C21 | 1.319217 |
| C13 | C14 | 1.398207 |
| C13 | C15 | 1.379035 |
| C14 | C16 | 1.391046 |
| C15 | C17 | 1.387972 |
| C15 | H28 | 1.082178 |
| C16 | C18 | 1.389105 |
| C16 | H29 | 1.081095 |
| C17 | C18 | 1.384914 |
| C17 | H30 | 1.081108 |
| C18 | H31 | 1.082009 |
| C19 | C22 | 1.512899 |
| C19 | H33 | 1.093856 |
| C19 | H32 | 1.089205 |
| C22 | H37 | 1.090804 |
| C22 | H38 | 1.090328 |
| C22 | H36 | 1.089959 |
| C23 | C25 | 1.384328 |
| C24 | C25 | 1.390552 |
| C25 | H39 | 1.080186 |
| C26 | H41 | 1.090725 |
| C26 | H40 | 1.090462 |
| C26 | H42 | 1.086681 |
| C27 | H45 | 1.090294 |
| C27 | H43 | 1.089943 |
| C27 | H44 | 1.086853 |
Solvation input
| CPCM Dielectric | -0.03852507Eh |
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 | -1726.39101344 | Eh |
| Nuclear Repulsion | 2929.24158773 | Eh |
| Electronic Energy | -4655.63260116 | Eh |
| One Electron Energy | -8190.95766158 | Eh |
| Two Electron Energy | 3535.32506042 | Eh |
| Potential Energy | -3446.50097238 | Eh |
| Kinetic Energy | 1720.10995894 | Eh |
| Virial Ratio | 2.00365154 | |
| Dispersion correction | -0.026020257 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.03005 | 9.64861 | -3.38144 |
| y | -14.56513 | 12.60272 | -1.96242 |
| z | -10.25571 | 9.47112 | -0.78459 |
| μ [Debye] | 10.13563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39101344 | Eh |
| CPCM Dielectric | -0.03852507 | Eh |
| Nuclear Repulsion | 2929.24158773 | Eh |
| Dispersion correction | -0.026020257 | Eh |
Report data
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