GENERAL INFO
| Title: | metsulfuron-methyl_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426192 |
| 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 | 1.780803 |
| S1 | N8 | 1.668427 |
| S1 | O2 | 1.447621 |
| S1 | O3 | 1.447510 |
| O4 | C24 | 1.430583 |
| O4 | C19 | 1.315275 |
| O5 | C19 | 1.204265 |
| O6 | C20 | 1.209070 |
| O7 | C26 | 1.427752 |
| O7 | C23 | 1.309982 |
| N8 | C20 | 1.370383 |
| N8 | H28 | 1.032208 |
| N9 | C20 | 1.379517 |
| N9 | C21 | 1.366299 |
| N9 | H41 | 1.013243 |
| N10 | C22 | 1.333348 |
| N10 | C21 | 1.324512 |
| N11 | C21 | 1.323470 |
| N11 | C23 | 1.319060 |
| N12 | C23 | 1.329362 |
| N12 | C22 | 1.319667 |
| C13 | C14 | 1.396408 |
| C13 | C15 | 1.386723 |
| C14 | C19 | 1.494064 |
| C14 | C16 | 1.389071 |
| C15 | C17 | 1.386602 |
| C15 | H27 | 1.080963 |
| C16 | C18 | 1.386453 |
| C16 | H29 | 1.082094 |
| C17 | C18 | 1.383947 |
| C17 | H30 | 1.081427 |
| C18 | H31 | 1.081616 |
| C22 | C25 | 1.486822 |
| C24 | H36 | 1.089969 |
| C24 | H40 | 1.088701 |
| C24 | H35 | 1.085994 |
| C25 | H33 | 1.092276 |
| C25 | H32 | 1.088886 |
| C25 | H34 | 1.087176 |
| C26 | H37 | 1.089760 |
| C26 | H38 | 1.089672 |
| C26 | H39 | 1.086530 |
Solvation input
| CPCM Dielectric | -0.04895180Eh |
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 | -1666.03855013 | Eh |
| Nuclear Repulsion | 2695.04855602 | Eh |
| Electronic Energy | -4361.08710615 | Eh |
| One Electron Energy | -7640.49355160 | Eh |
| Two Electron Energy | 3279.40644545 | Eh |
| Potential Energy | -3326.13424355 | Eh |
| Kinetic Energy | 1660.09569343 | Eh |
| Virial Ratio | 2.00357983 | |
| Dispersion correction | -0.023341358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.65895 | 7.10435 | -0.55460 |
| y | -8.96659 | 7.01217 | -1.95442 |
| z | -5.24415 | 4.76688 | -0.47727 |
| μ [Debye] | 5.30445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03855013 | Eh |
| Final Single Point Energy | -1666.06189148 | |
| CPCM Dielectric | -0.0489518 | Eh |
| Nuclear Repulsion | 2695.04855602 | Eh |
| Dispersion correction | -0.023341358 | Eh |
Report data
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