GENERAL INFO
| Title: | metsulfuron-methyl_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426208 |
| 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 | 1.773442 |
| S1 | N8 | 1.664893 |
| S1 | O3 | 1.450459 |
| S1 | O2 | 1.445402 |
| O4 | C24 | 1.431554 |
| O4 | C19 | 1.315098 |
| O5 | C19 | 1.204122 |
| O6 | C20 | 1.209892 |
| O7 | C26 | 1.427378 |
| O7 | C23 | 1.310003 |
| N8 | C20 | 1.367250 |
| N8 | H28 | 1.032063 |
| N9 | C20 | 1.381507 |
| N9 | C21 | 1.367256 |
| N9 | H41 | 1.013081 |
| N10 | C22 | 1.334849 |
| N10 | C21 | 1.321096 |
| N11 | C21 | 1.325748 |
| N11 | C23 | 1.317862 |
| N12 | C23 | 1.331852 |
| N12 | C22 | 1.317608 |
| C13 | C14 | 1.396242 |
| C13 | C15 | 1.385813 |
| C14 | C19 | 1.495744 |
| C14 | C16 | 1.387830 |
| C15 | C17 | 1.386578 |
| C15 | H27 | 1.080518 |
| C16 | C18 | 1.387950 |
| C16 | H29 | 1.082123 |
| C17 | C18 | 1.384188 |
| C17 | H30 | 1.081479 |
| C18 | H31 | 1.081796 |
| C22 | C25 | 1.486033 |
| C24 | H36 | 1.089926 |
| C24 | H40 | 1.089731 |
| C24 | H35 | 1.086126 |
| C25 | H32 | 1.091687 |
| C25 | H34 | 1.090391 |
| C25 | H33 | 1.086624 |
| C26 | H37 | 1.089917 |
| C26 | H39 | 1.089743 |
| C26 | H38 | 1.086581 |
Solvation input
| CPCM Dielectric | -0.04461523Eh |
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 | -1666.04147159 | Eh |
| Nuclear Repulsion | 2661.77771636 | Eh |
| Electronic Energy | -4327.81918794 | Eh |
| One Electron Energy | -7575.06546046 | Eh |
| Two Electron Energy | 3247.24627251 | Eh |
| Potential Energy | -3326.14285682 | Eh |
| Kinetic Energy | 1660.10138523 | Eh |
| Virial Ratio | 2.00357815 | |
| Dispersion correction | -0.021441634 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.81217 | 4.84539 | 0.03323 |
| y | -12.97573 | 10.12047 | -2.85526 |
| z | -2.23368 | 3.02564 | 0.79195 |
| μ [Debye] | 7.53197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04147159 | Eh |
| Final Single Point Energy | -1666.06291322 | |
| CPCM Dielectric | -0.04461523 | Eh |
| Nuclear Repulsion | 2661.77771636 | Eh |
| Dispersion correction | -0.021441634 | Eh |
Report data
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