GENERAL INFO
| Title: | ethametsulfuron_CONF427_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428450 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.773295 |
| S1 | N8 | 1.661213 |
| S1 | O2 | 1.451311 |
| S1 | O3 | 1.445292 |
| O4 | C26 | 1.430185 |
| O4 | C20 | 1.315444 |
| O5 | C20 | 1.203483 |
| O6 | C25 | 1.437036 |
| O6 | C24 | 1.313855 |
| O7 | C21 | 1.210933 |
| N8 | C21 | 1.366725 |
| N8 | H30 | 1.031812 |
| N9 | C21 | 1.379008 |
| N9 | C22 | 1.372489 |
| N9 | H46 | 1.012026 |
| N10 | C23 | 1.339969 |
| N10 | C22 | 1.313747 |
| N11 | C24 | 1.329956 |
| N11 | C22 | 1.328000 |
| N12 | C23 | 1.341750 |
| N12 | C24 | 1.311281 |
| N13 | C28 | 1.440722 |
| N13 | C23 | 1.328215 |
| N13 | H36 | 1.007911 |
| C14 | C15 | 1.394875 |
| C14 | C16 | 1.385796 |
| C15 | C20 | 1.494646 |
| C15 | C17 | 1.387432 |
| C16 | C18 | 1.386700 |
| C16 | H29 | 1.080278 |
| C17 | C19 | 1.387829 |
| C17 | H31 | 1.082043 |
| C18 | C19 | 1.384860 |
| C18 | H32 | 1.081202 |
| C19 | H33 | 1.081591 |
| C25 | C27 | 1.506847 |
| C25 | H35 | 1.092234 |
| C25 | H34 | 1.090871 |
| C26 | H37 | 1.090332 |
| C26 | H38 | 1.089488 |
| C26 | H39 | 1.085872 |
| C27 | H41 | 1.090284 |
| C27 | H42 | 1.090259 |
| C27 | H40 | 1.090213 |
| C28 | H43 | 1.090322 |
| C28 | H45 | 1.090216 |
| C28 | H44 | 1.084966 |
Solvation input
| CPCM Dielectric | -0.04432358Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1760.73593692 | Eh |
| Nuclear Repulsion | 3024.13652388 | Eh |
| Electronic Energy | -4784.87246080 | Eh |
| One Electron Energy | -8426.68198750 | Eh |
| Two Electron Energy | 3641.80952670 | Eh |
| Potential Energy | -3515.12085919 | Eh |
| Kinetic Energy | 1754.38492227 | Eh |
| Virial Ratio | 2.00362008 | |
| Dispersion correction | -0.025403203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.50613 | 8.55557 | -0.95056 |
| y | 11.73596 | -11.44185 | 0.29411 |
| z | 8.89264 | -6.07614 | 2.81650 |
| μ [Debye] | 7.59259 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73593692 | Eh |
| Final Single Point Energy | -1760.76134013 | |
| CPCM Dielectric | -0.04432358 | Eh |
| Nuclear Repulsion | 3024.13652388 | Eh |
| Dispersion correction | -0.025403203 | Eh |
Report data
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