GENERAL INFO
| Title: | metsulfuron-methyl_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426221 |
| 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 | 1.773716 |
| S1 | N8 | 1.665291 |
| S1 | O2 | 1.450974 |
| S1 | O3 | 1.446132 |
| O4 | C24 | 1.432122 |
| O4 | C19 | 1.315524 |
| O5 | C19 | 1.204324 |
| O6 | C20 | 1.210560 |
| O7 | C26 | 1.428440 |
| O7 | C23 | 1.309237 |
| N8 | C20 | 1.366780 |
| N8 | H28 | 1.027073 |
| N9 | C20 | 1.380487 |
| N9 | C21 | 1.367667 |
| N9 | H41 | 1.013048 |
| N10 | C22 | 1.330485 |
| N10 | C21 | 1.322151 |
| N11 | C21 | 1.325838 |
| N11 | C23 | 1.322405 |
| N12 | C23 | 1.324683 |
| N12 | C22 | 1.324311 |
| C13 | C14 | 1.396453 |
| C13 | C15 | 1.385843 |
| C14 | C19 | 1.494346 |
| C14 | C16 | 1.388001 |
| C15 | C17 | 1.386656 |
| C15 | H27 | 1.080387 |
| C16 | C18 | 1.387771 |
| C16 | H29 | 1.082139 |
| C17 | C18 | 1.383738 |
| C17 | H30 | 1.081382 |
| C18 | H31 | 1.081652 |
| C22 | C25 | 1.487200 |
| C24 | H35 | 1.089918 |
| C24 | H36 | 1.089594 |
| C24 | H40 | 1.086100 |
| C25 | H33 | 1.092359 |
| C25 | H34 | 1.089029 |
| C25 | H32 | 1.086906 |
| C26 | H39 | 1.089960 |
| C26 | H38 | 1.089620 |
| C26 | H37 | 1.086634 |
Solvation input
| CPCM Dielectric | -0.04363084Eh |
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 | -1666.04089255 | Eh |
| Nuclear Repulsion | 2689.48825881 | Eh |
| Electronic Energy | -4355.52915136 | Eh |
| One Electron Energy | -7630.00184958 | Eh |
| Two Electron Energy | 3274.47269822 | Eh |
| Potential Energy | -3326.12887725 | Eh |
| Kinetic Energy | 1660.08798470 | Eh |
| Virial Ratio | 2.00358590 | |
| Dispersion correction | -0.022322144 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.04604 | 5.24529 | 0.19925 |
| y | -8.83860 | 7.77708 | -1.06152 |
| z | -8.73980 | 6.32757 | -2.41223 |
| μ [Debye] | 6.71793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04089255 | Eh |
| Final Single Point Energy | -1666.06321469 | |
| CPCM Dielectric | -0.04363084 | Eh |
| Nuclear Repulsion | 2689.48825881 | Eh |
| Dispersion correction | -0.022322144 | Eh |
Report data
This HTML file
