GENERAL INFO
| Title: | metsulfuron-methyl_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426222 |
| 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 | 1.773643 |
| S1 | N8 | 1.665997 |
| S1 | O2 | 1.451266 |
| S1 | O3 | 1.445896 |
| O4 | C24 | 1.431660 |
| O4 | C19 | 1.314646 |
| O5 | C19 | 1.204468 |
| O6 | C20 | 1.210427 |
| O7 | C26 | 1.428304 |
| O7 | C23 | 1.309081 |
| N8 | C20 | 1.366976 |
| N8 | H28 | 1.027743 |
| N9 | C20 | 1.380981 |
| N9 | C21 | 1.367979 |
| N9 | H41 | 1.013090 |
| N10 | C22 | 1.330462 |
| N10 | C21 | 1.322567 |
| N11 | C21 | 1.325444 |
| N11 | C23 | 1.322678 |
| N12 | C22 | 1.324680 |
| N12 | C23 | 1.324300 |
| C13 | C14 | 1.395799 |
| C13 | C15 | 1.385934 |
| C14 | C19 | 1.494533 |
| C14 | C16 | 1.387806 |
| C15 | C17 | 1.386520 |
| C15 | H27 | 1.080433 |
| C16 | C18 | 1.387664 |
| C16 | H29 | 1.082301 |
| C17 | C18 | 1.383958 |
| C17 | H30 | 1.081331 |
| C18 | H31 | 1.081701 |
| C22 | C25 | 1.487294 |
| C24 | H35 | 1.090126 |
| C24 | H36 | 1.090020 |
| C24 | H40 | 1.086095 |
| C25 | H32 | 1.092659 |
| C25 | H33 | 1.088560 |
| C25 | H34 | 1.087182 |
| C26 | H38 | 1.089944 |
| C26 | H37 | 1.089483 |
| C26 | H39 | 1.086632 |
Solvation input
| CPCM Dielectric | -0.04353555Eh |
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 | -1666.04059002 | Eh |
| Nuclear Repulsion | 2696.93195726 | Eh |
| Electronic Energy | -4362.97254728 | Eh |
| One Electron Energy | -7644.84260833 | Eh |
| Two Electron Energy | 3281.87006105 | Eh |
| Potential Energy | -3326.12844963 | Eh |
| Kinetic Energy | 1660.08785961 | Eh |
| Virial Ratio | 2.00358579 | |
| Dispersion correction | -0.022602577 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.21057 | 5.33815 | 0.12758 |
| y | -8.81451 | 7.77623 | -1.03829 |
| z | -8.98426 | 6.56088 | -2.42338 |
| μ [Debye] | 6.70914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04059002 | Eh |
| Final Single Point Energy | -1666.06319259 | |
| CPCM Dielectric | -0.04353555 | Eh |
| Nuclear Repulsion | 2696.93195726 | Eh |
| Dispersion correction | -0.022602577 | Eh |
Report data
This HTML file
