GENERAL INFO
| Title: | ethametsulfuron_CONF454_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428435 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.773942 |
| S1 | N8 | 1.659359 |
| S1 | O3 | 1.451212 |
| S1 | O2 | 1.446107 |
| O4 | C26 | 1.430615 |
| O4 | C20 | 1.315942 |
| O5 | C20 | 1.203635 |
| O6 | C25 | 1.437343 |
| O6 | C24 | 1.313970 |
| O7 | C21 | 1.210794 |
| N8 | C21 | 1.366506 |
| N8 | H30 | 1.031563 |
| N9 | C21 | 1.379402 |
| N9 | C22 | 1.372180 |
| N9 | H46 | 1.011938 |
| N10 | C23 | 1.339796 |
| N10 | C22 | 1.314955 |
| N11 | C24 | 1.330050 |
| N11 | C22 | 1.327502 |
| N12 | C23 | 1.341002 |
| N12 | C24 | 1.311397 |
| N13 | C28 | 1.441944 |
| N13 | C23 | 1.327578 |
| N13 | H36 | 1.006803 |
| C14 | C15 | 1.395908 |
| C14 | C16 | 1.385515 |
| C15 | C20 | 1.493874 |
| C15 | C17 | 1.387684 |
| C16 | C18 | 1.386934 |
| C16 | H29 | 1.080197 |
| C17 | C19 | 1.388023 |
| C17 | H31 | 1.081906 |
| C18 | C19 | 1.384314 |
| C18 | H32 | 1.081201 |
| C19 | H33 | 1.081564 |
| C25 | C27 | 1.506776 |
| C25 | H34 | 1.092199 |
| C25 | H35 | 1.091035 |
| C26 | H39 | 1.090181 |
| C26 | H38 | 1.089562 |
| C26 | H37 | 1.085903 |
| C27 | H41 | 1.090277 |
| C27 | H40 | 1.090234 |
| C27 | H42 | 1.090233 |
| C28 | H43 | 1.091409 |
| C28 | H45 | 1.089293 |
| C28 | H44 | 1.086665 |
Solvation input
| CPCM Dielectric | -0.04494166Eh |
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 | -1760.73716896 | Eh |
| Nuclear Repulsion | 3022.66818015 | Eh |
| Electronic Energy | -4783.40534911 | Eh |
| One Electron Energy | -8423.77339969 | Eh |
| Two Electron Energy | 3640.36805057 | Eh |
| Potential Energy | -3515.11863145 | Eh |
| Kinetic Energy | 1754.38146249 | Eh |
| Virial Ratio | 2.00362276 | |
| Dispersion correction | -0.025303413 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.17241 | 8.33337 | -0.83904 |
| y | 8.40581 | -8.93156 | -0.52575 |
| z | -12.17244 | 9.28475 | -2.88769 |
| μ [Debye] | 7.75942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73716896 | Eh |
| Final Single Point Energy | -1760.76247237 | |
| CPCM Dielectric | -0.04494166 | Eh |
| Nuclear Repulsion | 3022.66818015 | Eh |
| Dispersion correction | -0.025303413 | Eh |
Report data
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