GENERAL INFO
| Title: | metsulfuron-methyl_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429807 |
| 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 | O2 | 1.445039 |
| S1 | O3 | 1.451311 |
| S1 | C13 | 1.770226 |
| S1 | N8 | 1.663427 |
| O4 | C19 | 1.313770 |
| O4 | C24 | 1.432046 |
| O5 | C19 | 1.204115 |
| O6 | C20 | 1.209836 |
| O7 | C23 | 1.310009 |
| O7 | C26 | 1.427686 |
| N8 | H28 | 1.032914 |
| N8 | C20 | 1.367652 |
| N9 | C21 | 1.367070 |
| N9 | C20 | 1.381335 |
| N9 | H41 | 1.012914 |
| N10 | C21 | 1.321437 |
| N10 | C22 | 1.334726 |
| N11 | C21 | 1.325481 |
| N11 | C23 | 1.317811 |
| N12 | C23 | 1.331704 |
| N12 | C22 | 1.317602 |
| C13 | C14 | 1.394862 |
| C13 | C15 | 1.385921 |
| C14 | C19 | 1.496707 |
| C14 | C16 | 1.387023 |
| C15 | C17 | 1.386518 |
| C15 | H27 | 1.080721 |
| C16 | C18 | 1.388108 |
| C16 | H29 | 1.082386 |
| C17 | H30 | 1.081436 |
| C17 | C18 | 1.384859 |
| C18 | H31 | 1.081860 |
| C22 | C25 | 1.486014 |
| C24 | H40 | 1.086199 |
| C24 | H36 | 1.090282 |
| C24 | H35 | 1.090120 |
| C25 | H33 | 1.089965 |
| C25 | H32 | 1.086633 |
| C25 | H34 | 1.091905 |
| C26 | H38 | 1.086496 |
| C26 | H39 | 1.089806 |
| C26 | H37 | 1.089833 |
Solvation input
| CPCM Dielectric | -0.04462432Eh |
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 | -1666.04149536 | Eh |
| Nuclear Repulsion | 2661.45677973 | Eh |
| Electronic Energy | -4327.49827508 | Eh |
| One Electron Energy | -7574.37167250 | Eh |
| Two Electron Energy | 3246.87339742 | Eh |
| Potential Energy | -3326.14807905 | Eh |
| Kinetic Energy | 1660.10658369 | Eh |
| Virial Ratio | 2.00357502 | |
| Dispersion correction | -0.021592190 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.02506 | 4.94415 | -0.08091 |
| y | -12.23612 | 9.64238 | -2.59375 |
| z | -2.08763 | 2.93063 | 0.84300 |
| μ [Debye] | 6.93529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04149536 | Eh |
| Final Single Point Energy | -1666.06308755 | |
| CPCM Dielectric | -0.04462432 | Eh |
| Nuclear Repulsion | 2661.45677973 | Eh |
| Dispersion correction | -0.021592190 | Eh |
Report data
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