GENERAL INFO
| Title: | metsulfuron-methyl_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426218 |
| 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 | 1.774143 |
| S1 | N8 | 1.665088 |
| S1 | O2 | 1.451025 |
| S1 | O3 | 1.445997 |
| O4 | C24 | 1.431438 |
| O4 | C19 | 1.315179 |
| O5 | C19 | 1.204415 |
| O6 | C20 | 1.210488 |
| O7 | C26 | 1.428441 |
| O7 | C23 | 1.309310 |
| N8 | C20 | 1.366196 |
| N8 | H28 | 1.027564 |
| N9 | C20 | 1.381076 |
| N9 | C21 | 1.367604 |
| N9 | H41 | 1.013029 |
| N10 | C22 | 1.329834 |
| N10 | C21 | 1.323007 |
| N11 | C21 | 1.325327 |
| N11 | C23 | 1.322966 |
| N12 | C22 | 1.325152 |
| N12 | C23 | 1.323820 |
| C13 | C14 | 1.396291 |
| C13 | C15 | 1.385850 |
| C14 | C19 | 1.494210 |
| C14 | C16 | 1.388010 |
| C15 | C17 | 1.386573 |
| C15 | H27 | 1.080407 |
| C16 | C18 | 1.387796 |
| C16 | H29 | 1.082181 |
| C17 | C18 | 1.383831 |
| C17 | H30 | 1.081378 |
| C18 | H31 | 1.081682 |
| C22 | C25 | 1.487237 |
| C24 | H36 | 1.089930 |
| C24 | H40 | 1.089649 |
| C24 | H35 | 1.086054 |
| C25 | H34 | 1.092757 |
| C25 | H32 | 1.088125 |
| C25 | H33 | 1.087531 |
| C26 | H39 | 1.089981 |
| C26 | H38 | 1.089515 |
| C26 | H37 | 1.086624 |
Solvation input
| CPCM Dielectric | -0.04356335Eh |
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 | -1666.04090802 | Eh |
| Nuclear Repulsion | 2689.61509575 | Eh |
| Electronic Energy | -4355.65600377 | Eh |
| One Electron Energy | -7630.24609628 | Eh |
| Two Electron Energy | 3274.59009251 | Eh |
| Potential Energy | -3326.13070960 | Eh |
| Kinetic Energy | 1660.08980158 | Eh |
| Virial Ratio | 2.00358481 | |
| Dispersion correction | -0.022359302 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.01541 | 5.22534 | 0.20993 |
| y | -8.87681 | 7.80710 | -1.06971 |
| z | -8.66362 | 6.27074 | -2.39287 |
| μ [Debye] | 6.68362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04090802 | Eh |
| Final Single Point Energy | -1666.06326732 | |
| CPCM Dielectric | -0.04356335 | Eh |
| Nuclear Repulsion | 2689.61509575 | Eh |
| Dispersion correction | -0.022359302 | Eh |
Report data
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