GENERAL INFO
| Title: | ethametsulfuron_CONF489_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428423 |
| 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 | 1.775244 |
| S1 | N8 | 1.659242 |
| S1 | O3 | 1.452041 |
| S1 | O2 | 1.447018 |
| O4 | C26 | 1.429254 |
| O4 | C20 | 1.316823 |
| O5 | C20 | 1.203087 |
| O6 | C25 | 1.437039 |
| O6 | C24 | 1.314572 |
| O7 | C21 | 1.210572 |
| N8 | C21 | 1.364992 |
| N8 | H30 | 1.030762 |
| N9 | C21 | 1.380355 |
| N9 | C22 | 1.372180 |
| N9 | H46 | 1.012123 |
| N10 | C23 | 1.340779 |
| N10 | C22 | 1.313109 |
| N11 | C24 | 1.330506 |
| N11 | C22 | 1.329973 |
| N12 | C23 | 1.342780 |
| N12 | C24 | 1.310349 |
| N13 | C28 | 1.441458 |
| N13 | C23 | 1.327063 |
| N13 | H36 | 1.008163 |
| C14 | C15 | 1.396803 |
| C14 | C16 | 1.386675 |
| C15 | C20 | 1.493576 |
| C15 | C17 | 1.388678 |
| C16 | C18 | 1.386123 |
| C16 | H29 | 1.080073 |
| C17 | C19 | 1.387047 |
| C17 | H31 | 1.081979 |
| C18 | C19 | 1.384621 |
| C18 | H32 | 1.081356 |
| C19 | H33 | 1.081541 |
| C25 | C27 | 1.506600 |
| C25 | H35 | 1.092637 |
| C25 | H34 | 1.091766 |
| C26 | H37 | 1.090464 |
| C26 | H39 | 1.090241 |
| C26 | H38 | 1.085895 |
| C27 | H42 | 1.090226 |
| C27 | H41 | 1.090173 |
| C27 | H40 | 1.090004 |
| C28 | H43 | 1.090886 |
| C28 | H45 | 1.089855 |
| C28 | H44 | 1.085130 |
Solvation input
| CPCM Dielectric | -0.04660614Eh |
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 | -1760.73412827 | Eh |
| Nuclear Repulsion | 3032.23176648 | Eh |
| Electronic Energy | -4792.96589475 | Eh |
| One Electron Energy | -8441.55700280 | Eh |
| Two Electron Energy | 3648.59110806 | Eh |
| Potential Energy | -3515.10990612 | Eh |
| Kinetic Energy | 1754.37577785 | Eh |
| Virial Ratio | 2.00362428 | |
| Dispersion correction | -0.026085526 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.34729 | 11.75774 | -2.58954 |
| y | 3.12396 | -5.30352 | -2.17956 |
| z | -9.64456 | 8.18933 | -1.45523 |
| μ [Debye] | 9.36469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73412827 | Eh |
| Final Single Point Energy | -1760.76021379 | |
| CPCM Dielectric | -0.04660614 | Eh |
| Nuclear Repulsion | 3032.23176648 | Eh |
| Dispersion correction | -0.026085526 | Eh |
Report data
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