GENERAL INFO
| Title: | metsulfuron-methyl_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426202 |
| 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 | 1.773404 |
| S1 | N8 | 1.665219 |
| S1 | O2 | 1.450468 |
| S1 | O3 | 1.444759 |
| O4 | C24 | 1.430704 |
| O4 | C19 | 1.314787 |
| O5 | C19 | 1.203957 |
| O6 | C20 | 1.210626 |
| O7 | C26 | 1.427612 |
| O7 | C23 | 1.310473 |
| N8 | C20 | 1.367323 |
| N8 | H28 | 1.032449 |
| N9 | C20 | 1.380803 |
| N9 | C21 | 1.368424 |
| N9 | H41 | 1.013171 |
| N10 | C22 | 1.328821 |
| N10 | C21 | 1.326738 |
| N11 | C23 | 1.322303 |
| N11 | C21 | 1.320482 |
| N12 | C23 | 1.326989 |
| N12 | C22 | 1.322508 |
| C13 | C14 | 1.395286 |
| C13 | C15 | 1.385944 |
| C14 | C19 | 1.496312 |
| C14 | C16 | 1.387615 |
| C15 | C17 | 1.386619 |
| C15 | H27 | 1.080551 |
| C16 | C18 | 1.387910 |
| C16 | H29 | 1.082311 |
| C17 | C18 | 1.384433 |
| C17 | H30 | 1.081381 |
| C18 | H31 | 1.081790 |
| C22 | C25 | 1.485689 |
| C24 | H40 | 1.089933 |
| C24 | H35 | 1.089666 |
| C24 | H36 | 1.085972 |
| C25 | H33 | 1.091815 |
| C25 | H34 | 1.090345 |
| C25 | H32 | 1.086567 |
| C26 | H39 | 1.089700 |
| C26 | H37 | 1.089589 |
| C26 | H38 | 1.086641 |
Solvation input
| CPCM Dielectric | -0.04385843Eh |
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 | -1666.04094367 | Eh |
| Nuclear Repulsion | 2663.08031154 | Eh |
| Electronic Energy | -4329.12125521 | Eh |
| One Electron Energy | -7577.77831791 | Eh |
| Two Electron Energy | 3248.65706269 | Eh |
| Potential Energy | -3326.14353110 | Eh |
| Kinetic Energy | 1660.10258743 | Eh |
| Virial Ratio | 2.00357710 | |
| Dispersion correction | -0.021655708 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.96696 | 6.91286 | -1.05410 |
| y | -15.34841 | 13.07595 | -2.27246 |
| z | -7.40690 | 4.99512 | -2.41178 |
| μ [Debye] | 8.83870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04094367 | Eh |
| Final Single Point Energy | -1666.06259938 | |
| CPCM Dielectric | -0.04385843 | Eh |
| Nuclear Repulsion | 2663.08031154 | Eh |
| Dispersion correction | -0.021655708 | Eh |
Report data
This HTML file
