GENERAL INFO
| Title: | metsulfuron-methyl_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426219 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H15N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C13 | 1.774814 |
| S1 | N8 | 1.665802 |
| S1 | O2 | 1.451245 |
| S1 | O3 | 1.446120 |
| O4 | C24 | 1.431323 |
| O4 | C19 | 1.314956 |
| O5 | C19 | 1.204272 |
| O6 | C20 | 1.210373 |
| O7 | C26 | 1.428029 |
| O7 | C23 | 1.308989 |
| N8 | C20 | 1.366546 |
| N8 | H28 | 1.027485 |
| N9 | C20 | 1.380927 |
| N9 | C21 | 1.368306 |
| N9 | H41 | 1.012943 |
| N10 | C22 | 1.330806 |
| N10 | C21 | 1.321759 |
| N11 | C21 | 1.325905 |
| N11 | C23 | 1.322054 |
| N12 | C23 | 1.324732 |
| N12 | C22 | 1.323992 |
| C13 | C14 | 1.396292 |
| C13 | C15 | 1.385836 |
| C14 | C19 | 1.494151 |
| C14 | C16 | 1.388039 |
| C15 | C17 | 1.386495 |
| C15 | H27 | 1.080348 |
| C16 | C18 | 1.387590 |
| C16 | H29 | 1.082023 |
| C17 | C18 | 1.383611 |
| C17 | H30 | 1.081381 |
| C18 | H31 | 1.081607 |
| C22 | C25 | 1.487182 |
| C24 | H40 | 1.089421 |
| C24 | H35 | 1.089219 |
| C24 | H36 | 1.085599 |
| C25 | H33 | 1.091874 |
| C25 | H32 | 1.089361 |
| C25 | H34 | 1.086763 |
| C26 | H39 | 1.089814 |
| C26 | H38 | 1.089501 |
| C26 | H37 | 1.086558 |
Solvation input
| CPCM Dielectric | -0.04349849Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1666.04049140 | Eh |
| Nuclear Repulsion | 2696.93753723 | Eh |
| Electronic Energy | -4362.97802863 | Eh |
| One Electron Energy | -7644.90352535 | Eh |
| Two Electron Energy | 3281.92549672 | Eh |
| Potential Energy | -3326.13841831 | Eh |
| Kinetic Energy | 1660.09792691 | Eh |
| Virial Ratio | 2.00357965 | |
| Dispersion correction | -0.022514906 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.34032 | 5.43894 | 0.09862 |
| y | -8.74212 | 7.72103 | -1.02109 |
| z | -8.88152 | 6.48469 | -2.39683 |
| μ [Debye] | 6.62681 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.0404914 | Eh |
| Final Single Point Energy | -1666.0630063 | |
| CPCM Dielectric | -0.04349849 | Eh |
| Nuclear Repulsion | 2696.93753723 | Eh |
| Dispersion correction | -0.022514906 | Eh |
Report data
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