GENERAL INFO
| Title: | ethoxisulfuron_CONF1295_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427721 |
| 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 | 1.642560 |
| S1 | O2 | 1.615956 |
| S1 | O4 | 1.436498 |
| S1 | O5 | 1.435087 |
| O2 | C13 | 1.389895 |
| O3 | C19 | 1.424790 |
| O3 | C14 | 1.341425 |
| O6 | C26 | 1.425827 |
| O6 | C23 | 1.318469 |
| O7 | C27 | 1.425197 |
| O7 | C24 | 1.318632 |
| O8 | C20 | 1.206058 |
| N9 | C20 | 1.380532 |
| N9 | H34 | 1.035654 |
| N10 | C21 | 1.378040 |
| N10 | C20 | 1.377445 |
| N10 | H35 | 1.011968 |
| N11 | C23 | 1.330703 |
| N11 | C21 | 1.323144 |
| N12 | C24 | 1.325801 |
| N12 | C21 | 1.319057 |
| C13 | C14 | 1.398778 |
| C13 | C15 | 1.379238 |
| C14 | C16 | 1.391630 |
| C15 | C17 | 1.387682 |
| C15 | H28 | 1.081952 |
| C16 | C18 | 1.388762 |
| C16 | H29 | 1.081103 |
| C17 | C18 | 1.384779 |
| C17 | H30 | 1.081165 |
| C18 | H31 | 1.082025 |
| C19 | C22 | 1.507229 |
| C19 | H33 | 1.094865 |
| C19 | H32 | 1.094517 |
| C22 | H38 | 1.090091 |
| C22 | H37 | 1.089934 |
| C22 | H36 | 1.089288 |
| C23 | C25 | 1.384146 |
| C24 | C25 | 1.390998 |
| C25 | H39 | 1.080177 |
| C26 | H40 | 1.091058 |
| C26 | H41 | 1.090305 |
| C26 | H42 | 1.086650 |
| C27 | H44 | 1.090225 |
| C27 | H43 | 1.089974 |
| C27 | H45 | 1.086836 |
Solvation input
| CPCM Dielectric | -0.03835355Eh |
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 | -1726.39173052 | Eh |
| Nuclear Repulsion | 2966.54800502 | Eh |
| Electronic Energy | -4692.93973554 | Eh |
| One Electron Energy | -8265.40935836 | Eh |
| Two Electron Energy | 3572.46962282 | Eh |
| Potential Energy | -3446.50616507 | Eh |
| Kinetic Energy | 1720.11443455 | Eh |
| Virial Ratio | 2.00364935 | |
| Dispersion correction | -0.027687291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.21101 | 8.29623 | -2.91477 |
| y | -18.17356 | 15.36185 | -2.81171 |
| z | 5.27703 | -4.29696 | 0.98007 |
| μ [Debye] | 10.59115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39173052 | Eh |
| Final Single Point Energy | -1726.41941781 | |
| CPCM Dielectric | -0.03835355 | Eh |
| Nuclear Repulsion | 2966.54800502 | Eh |
| Dispersion correction | -0.027687291 | Eh |
Report data
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