GENERAL INFO
| Title: | ethametsulfuron_CONF404_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/225584 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N6O6S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.772840 |
| S1 | N8 | 1.659724 |
| S1 | O2 | 1.451293 |
| S1 | O3 | 1.445780 |
| O4 | C26 | 1.430971 |
| O4 | C20 | 1.315456 |
| O5 | C20 | 1.203621 |
| O6 | C25 | 1.437023 |
| O6 | C24 | 1.314405 |
| O7 | C21 | 1.210811 |
| N8 | C21 | 1.367174 |
| N8 | H30 | 1.031673 |
| N9 | C21 | 1.378763 |
| N9 | C22 | 1.372950 |
| N9 | H46 | 1.011944 |
| N10 | C23 | 1.339711 |
| N10 | C22 | 1.313883 |
| N11 | C24 | 1.330318 |
| N11 | C22 | 1.327872 |
| N12 | C23 | 1.341799 |
| N12 | C24 | 1.311368 |
| N13 | C28 | 1.440790 |
| N13 | C23 | 1.328060 |
| N13 | H36 | 1.007904 |
| C14 | C15 | 1.395274 |
| C14 | C16 | 1.385586 |
| C15 | C20 | 1.494500 |
| C15 | C17 | 1.387486 |
| C16 | C18 | 1.386853 |
| C16 | H29 | 1.080086 |
| C17 | C19 | 1.387921 |
| C17 | H31 | 1.081941 |
| C18 | C19 | 1.384551 |
| C18 | H32 | 1.081144 |
| C19 | H33 | 1.081583 |
| C25 | C27 | 1.510744 |
| C25 | H35 | 1.090475 |
| C25 | H34 | 1.089105 |
| C26 | H39 | 1.090162 |
| C26 | H37 | 1.089661 |
| C26 | H38 | 1.085761 |
| C27 | H41 | 1.090450 |
| C27 | H40 | 1.090247 |
| C27 | H42 | 1.089432 |
| C28 | H44 | 1.090739 |
| C28 | H43 | 1.089818 |
| C28 | H45 | 1.085018 |
Solvation input
| CPCM Dielectric | -0.04402401Eh |
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 | -1760.73431734 | Eh |
| Nuclear Repulsion | 3043.69924216 | Eh |
| Electronic Energy | -4804.43355950 | Eh |
| One Electron Energy | -8465.87783927 | Eh |
| Two Electron Energy | 3661.44427976 | Eh |
| Potential Energy | -3515.11928786 | Eh |
| Kinetic Energy | 1754.38497052 | Eh |
| Virial Ratio | 2.00361913 | |
| Dispersion correction | -0.026405690 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.04977 | 8.14615 | -0.90362 |
| y | 7.93054 | -7.78463 | 0.14591 |
| z | 6.58282 | -3.72761 | 2.85521 |
| μ [Debye] | 7.62118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73431734 | Eh |
| CPCM Dielectric | -0.04402401 | Eh |
| Nuclear Repulsion | 3043.69924216 | Eh |
| Dispersion correction | -0.026405690 | Eh |
Report data
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