GENERAL INFO
| Title: | metsulfuron-methyl_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426211 |
| 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 | 1.773969 |
| S1 | N8 | 1.662150 |
| S1 | O2 | 1.451327 |
| S1 | O3 | 1.446129 |
| O4 | C24 | 1.431504 |
| O4 | C19 | 1.315280 |
| O5 | C19 | 1.204276 |
| O6 | C20 | 1.210169 |
| O7 | C26 | 1.427234 |
| O7 | C23 | 1.309886 |
| N8 | C20 | 1.365889 |
| N8 | H28 | 1.033824 |
| N9 | C20 | 1.382501 |
| N9 | C21 | 1.367238 |
| N9 | H41 | 1.013048 |
| N10 | C22 | 1.333950 |
| N10 | C21 | 1.321577 |
| N11 | C21 | 1.325390 |
| N11 | C23 | 1.318105 |
| N12 | C23 | 1.331840 |
| N12 | C22 | 1.317320 |
| C13 | C14 | 1.396775 |
| C13 | C15 | 1.385502 |
| C14 | C19 | 1.495472 |
| C14 | C16 | 1.387726 |
| C15 | C17 | 1.387105 |
| C15 | H27 | 1.080534 |
| C16 | C18 | 1.388209 |
| C16 | H29 | 1.082166 |
| C17 | C18 | 1.384109 |
| C17 | H30 | 1.081418 |
| C18 | H31 | 1.081813 |
| C22 | C25 | 1.485817 |
| C24 | H40 | 1.089913 |
| C24 | H35 | 1.089840 |
| C24 | H36 | 1.086042 |
| C25 | H32 | 1.091827 |
| C25 | H33 | 1.090264 |
| C25 | H34 | 1.086498 |
| C26 | H39 | 1.089876 |
| C26 | H38 | 1.089743 |
| C26 | H37 | 1.086570 |
Solvation input
| CPCM Dielectric | -0.04476926Eh |
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 | -1666.04144603 | Eh |
| Nuclear Repulsion | 2660.34208652 | Eh |
| Electronic Energy | -4326.38353255 | Eh |
| One Electron Energy | -7572.21866851 | Eh |
| Two Electron Energy | 3245.83513595 | Eh |
| Potential Energy | -3326.14451640 | Eh |
| Kinetic Energy | 1660.10307037 | Eh |
| Virial Ratio | 2.00357711 | |
| Dispersion correction | -0.021440688 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.40734 | 5.02220 | -0.38514 |
| y | -9.95649 | 8.91939 | -1.03711 |
| z | -7.90466 | 5.23001 | -2.67466 |
| μ [Debye] | 7.35705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04144603 | Eh |
| Final Single Point Energy | -1666.06288672 | |
| CPCM Dielectric | -0.04476926 | Eh |
| Nuclear Repulsion | 2660.34208652 | Eh |
| Dispersion correction | -0.021440688 | Eh |
Report data
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