GENERAL INFO
| Title: | metsulfuron-methyl_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426223 |
| 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 | 1.774544 |
| S1 | N8 | 1.664002 |
| S1 | O3 | 1.451387 |
| S1 | O2 | 1.445970 |
| O4 | C24 | 1.431208 |
| O4 | C19 | 1.314920 |
| O5 | C19 | 1.204319 |
| O6 | C20 | 1.210647 |
| O7 | C26 | 1.429082 |
| O7 | C23 | 1.309192 |
| N8 | C20 | 1.364733 |
| N8 | H28 | 1.028144 |
| N9 | C20 | 1.381434 |
| N9 | C21 | 1.367881 |
| N9 | H41 | 1.013162 |
| N10 | C22 | 1.330807 |
| N10 | C21 | 1.321735 |
| N11 | C21 | 1.325780 |
| N11 | C23 | 1.322089 |
| N12 | C22 | 1.324887 |
| N12 | C23 | 1.324669 |
| C13 | C14 | 1.396089 |
| C13 | C15 | 1.385788 |
| C14 | C19 | 1.494503 |
| C14 | C16 | 1.388087 |
| C15 | C17 | 1.386619 |
| C15 | H27 | 1.080514 |
| C16 | C18 | 1.387838 |
| C16 | H29 | 1.082115 |
| C17 | C18 | 1.384229 |
| C17 | H30 | 1.081351 |
| C18 | H31 | 1.081720 |
| C22 | C25 | 1.487209 |
| C24 | H36 | 1.090092 |
| C24 | H35 | 1.089741 |
| C24 | H40 | 1.085958 |
| C25 | H33 | 1.092525 |
| C25 | H32 | 1.088961 |
| C25 | H34 | 1.086949 |
| C26 | H37 | 1.090029 |
| C26 | H38 | 1.089681 |
| C26 | H39 | 1.086657 |
Solvation input
| CPCM Dielectric | -0.04364541Eh |
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 | -1666.04088763 | Eh |
| Nuclear Repulsion | 2688.76884331 | Eh |
| Electronic Energy | -4354.80973093 | Eh |
| One Electron Energy | -7628.55029050 | Eh |
| Two Electron Energy | 3273.74055957 | Eh |
| Potential Energy | -3326.13147552 | Eh |
| Kinetic Energy | 1660.09058789 | Eh |
| Virial Ratio | 2.00358432 | |
| Dispersion correction | -0.022400136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.35798 | 4.74854 | 0.39055 |
| y | -7.23846 | 6.58239 | -0.65607 |
| z | 9.98468 | -7.53879 | 2.44589 |
| μ [Debye] | 6.51284 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04088763 | Eh |
| Final Single Point Energy | -1666.06328776 | |
| CPCM Dielectric | -0.04364541 | Eh |
| Nuclear Repulsion | 2688.76884331 | Eh |
| Dispersion correction | -0.022400136 | Eh |
Report data
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