GENERAL INFO
| Title: | metsulfuron-methyl_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429810 |
| 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 | O2 | 1.445181 |
| S1 | O3 | 1.450799 |
| S1 | C13 | 1.772345 |
| S1 | N8 | 1.664971 |
| O4 | C19 | 1.314833 |
| O4 | C24 | 1.431685 |
| O5 | C19 | 1.204238 |
| O6 | C20 | 1.210334 |
| O7 | C23 | 1.310225 |
| O7 | C26 | 1.427585 |
| N8 | H28 | 1.032258 |
| N8 | C20 | 1.367272 |
| N9 | C21 | 1.367241 |
| N9 | C20 | 1.381428 |
| N9 | H41 | 1.013160 |
| N10 | C21 | 1.321294 |
| N10 | C22 | 1.334764 |
| N11 | C21 | 1.325769 |
| N11 | C23 | 1.317929 |
| N12 | C23 | 1.331957 |
| N12 | C22 | 1.317679 |
| C13 | C14 | 1.395498 |
| C13 | C15 | 1.385793 |
| C14 | C19 | 1.496271 |
| C14 | C16 | 1.387573 |
| C15 | C17 | 1.386405 |
| C15 | H27 | 1.080348 |
| C16 | C18 | 1.387953 |
| C16 | H29 | 1.082057 |
| C17 | H30 | 1.081396 |
| C17 | C18 | 1.384327 |
| C18 | H31 | 1.081706 |
| C22 | C25 | 1.486045 |
| C24 | H40 | 1.085957 |
| C24 | H36 | 1.089601 |
| C24 | H35 | 1.089555 |
| C25 | H32 | 1.090264 |
| C25 | H34 | 1.086603 |
| C25 | H33 | 1.091708 |
| C26 | H37 | 1.089882 |
| C26 | H38 | 1.086573 |
| C26 | H39 | 1.089750 |
Solvation input
| CPCM Dielectric | -0.04460345Eh |
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 | -1666.04151148 | Eh |
| Nuclear Repulsion | 2662.86390976 | Eh |
| Electronic Energy | -4328.90542124 | Eh |
| One Electron Energy | -7577.22437276 | Eh |
| Two Electron Energy | 3248.31895152 | Eh |
| Potential Energy | -3326.14314081 | Eh |
| Kinetic Energy | 1660.10162933 | Eh |
| Virial Ratio | 2.00357802 | |
| Dispersion correction | -0.021529108 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.89990 | 4.88898 | -0.01092 |
| y | -12.74969 | 9.97536 | -2.77433 |
| z | -2.20421 | 3.00994 | 0.80572 |
| μ [Debye] | 7.34321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04151148 | Eh |
| Final Single Point Energy | -1666.06304059 | |
| CPCM Dielectric | -0.04460345 | Eh |
| Nuclear Repulsion | 2662.86390976 | Eh |
| Dispersion correction | -0.021529108 | Eh |
Report data
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