GENERAL INFO
| Title: | metsulfuron-methyl_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426214 |
| 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 | 1.775140 |
| S1 | N8 | 1.662855 |
| S1 | O2 | 1.451173 |
| S1 | O3 | 1.445536 |
| O4 | C24 | 1.430929 |
| O4 | C19 | 1.315579 |
| O5 | C19 | 1.204162 |
| O6 | C20 | 1.210471 |
| O7 | C26 | 1.427311 |
| O7 | C23 | 1.310287 |
| N8 | C20 | 1.365483 |
| N8 | H28 | 1.032985 |
| N9 | C20 | 1.382356 |
| N9 | C21 | 1.367393 |
| N9 | H41 | 1.013069 |
| N10 | C22 | 1.333747 |
| N10 | C21 | 1.321516 |
| N11 | C21 | 1.325610 |
| N11 | C23 | 1.318164 |
| N12 | C23 | 1.331762 |
| N12 | C22 | 1.317723 |
| C13 | C14 | 1.396777 |
| C13 | C15 | 1.385553 |
| C14 | C19 | 1.495112 |
| C14 | C16 | 1.387997 |
| C15 | C17 | 1.387066 |
| C15 | H27 | 1.080546 |
| C16 | C18 | 1.387976 |
| C16 | H29 | 1.082120 |
| C17 | C18 | 1.384140 |
| C17 | H30 | 1.081418 |
| C18 | H31 | 1.081822 |
| C22 | C25 | 1.485985 |
| C24 | H36 | 1.090103 |
| C24 | H40 | 1.089923 |
| C24 | H35 | 1.086072 |
| C25 | H33 | 1.092089 |
| C25 | H34 | 1.090100 |
| C25 | H32 | 1.086552 |
| C26 | H39 | 1.090042 |
| C26 | H38 | 1.089759 |
| C26 | H37 | 1.086576 |
Solvation input
| CPCM Dielectric | -0.04473665Eh |
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 | -1666.04126881 | Eh |
| Nuclear Repulsion | 2662.22419155 | Eh |
| Electronic Energy | -4328.26546035 | Eh |
| One Electron Energy | -7575.99192395 | Eh |
| Two Electron Energy | 3247.72646360 | Eh |
| Potential Energy | -3326.14319894 | Eh |
| Kinetic Energy | 1660.10193013 | Eh |
| Virial Ratio | 2.00357770 | |
| Dispersion correction | -0.021434385 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.43097 | 5.06831 | -0.36266 |
| y | -10.14591 | 9.03948 | -1.10643 |
| z | -7.95362 | 5.24253 | -2.71109 |
| μ [Debye] | 7.49969 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04126881 | Eh |
| Final Single Point Energy | -1666.06270319 | |
| CPCM Dielectric | -0.04473665 | Eh |
| Nuclear Repulsion | 2662.22419155 | Eh |
| Dispersion correction | -0.021434385 | Eh |
Report data
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