GENERAL INFO
| Title: | ethoxisulfuron_CONF1314_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427713 |
| 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 | 1.641539 |
| S1 | O2 | 1.616106 |
| S1 | O4 | 1.437550 |
| S1 | O5 | 1.435559 |
| O2 | C13 | 1.389574 |
| O3 | C19 | 1.425053 |
| O3 | C14 | 1.341089 |
| O6 | C26 | 1.426211 |
| O6 | C23 | 1.319022 |
| O7 | C27 | 1.425401 |
| O7 | C24 | 1.318970 |
| O8 | C20 | 1.205390 |
| N9 | C20 | 1.382021 |
| N9 | H34 | 1.037127 |
| N10 | C20 | 1.378735 |
| N10 | C21 | 1.378275 |
| N10 | H35 | 1.011757 |
| N11 | C23 | 1.329652 |
| N11 | C21 | 1.322583 |
| N12 | C24 | 1.325984 |
| N12 | C21 | 1.319204 |
| C13 | C14 | 1.399314 |
| C13 | C15 | 1.379758 |
| C14 | C16 | 1.392558 |
| C15 | C17 | 1.386829 |
| C15 | H28 | 1.081908 |
| C16 | C18 | 1.388220 |
| C16 | H29 | 1.081374 |
| C17 | C18 | 1.385536 |
| C17 | H30 | 1.081159 |
| C18 | H31 | 1.082063 |
| C19 | C22 | 1.512408 |
| C19 | H32 | 1.093857 |
| C19 | H33 | 1.089348 |
| C22 | H37 | 1.090701 |
| C22 | H36 | 1.090319 |
| C22 | H38 | 1.090197 |
| C23 | C25 | 1.384305 |
| C24 | C25 | 1.391168 |
| C25 | H39 | 1.080174 |
| C26 | H41 | 1.091284 |
| C26 | H42 | 1.090344 |
| C26 | H40 | 1.086665 |
| C27 | H44 | 1.090100 |
| C27 | H43 | 1.090015 |
| C27 | H45 | 1.086834 |
Solvation input
| CPCM Dielectric | -0.03828172Eh |
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 | -1726.39017654 | Eh |
| Nuclear Repulsion | 2976.70856851 | Eh |
| Electronic Energy | -4703.09874504 | Eh |
| One Electron Energy | -8285.50466544 | Eh |
| Two Electron Energy | 3582.40592040 | Eh |
| Potential Energy | -3446.49378149 | Eh |
| Kinetic Energy | 1720.10360495 | Eh |
| Virial Ratio | 2.00365476 | |
| Dispersion correction | -0.027860090 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.00664 | 6.91059 | -3.09605 |
| y | -21.17640 | 18.10280 | -3.07360 |
| z | 2.29311 | -1.57147 | 0.72164 |
| μ [Debye] | 11.23961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39017654 | Eh |
| Final Single Point Energy | -1726.41803663 | |
| CPCM Dielectric | -0.03828172 | Eh |
| Nuclear Repulsion | 2976.70856851 | Eh |
| Dispersion correction | -0.027860090 | Eh |
Report data
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