GENERAL INFO
| Title: | ethametsulfuron_CONF428_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428449 |
| 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 | 1.772417 |
| S1 | N8 | 1.659777 |
| S1 | O2 | 1.451501 |
| S1 | O3 | 1.445699 |
| O4 | C26 | 1.430431 |
| O4 | C20 | 1.315330 |
| O5 | C20 | 1.203481 |
| O6 | C25 | 1.437350 |
| O6 | C24 | 1.313995 |
| O7 | C21 | 1.210736 |
| N8 | C21 | 1.366990 |
| N8 | H30 | 1.032045 |
| N9 | C21 | 1.378893 |
| N9 | C22 | 1.372526 |
| N9 | H46 | 1.012030 |
| N10 | C23 | 1.340049 |
| N10 | C22 | 1.313529 |
| N11 | C24 | 1.329926 |
| N11 | C22 | 1.328080 |
| N12 | C23 | 1.341787 |
| N12 | C24 | 1.311366 |
| N13 | C28 | 1.440887 |
| N13 | C23 | 1.328083 |
| N13 | H36 | 1.007896 |
| C14 | C15 | 1.394950 |
| C14 | C16 | 1.385643 |
| C15 | C20 | 1.494755 |
| C15 | C17 | 1.387300 |
| C16 | C18 | 1.386775 |
| C16 | H29 | 1.080283 |
| C17 | C19 | 1.387949 |
| C17 | H31 | 1.082054 |
| C18 | C19 | 1.384821 |
| C18 | H32 | 1.081195 |
| C19 | H33 | 1.081592 |
| C25 | C27 | 1.506858 |
| C25 | H35 | 1.092199 |
| C25 | H34 | 1.090821 |
| C26 | H38 | 1.090349 |
| C26 | H39 | 1.089432 |
| C26 | H37 | 1.085859 |
| C27 | H41 | 1.090305 |
| C27 | H40 | 1.090275 |
| C27 | H42 | 1.090207 |
| C28 | H44 | 1.090319 |
| C28 | H45 | 1.090165 |
| C28 | H43 | 1.084960 |
Solvation input
| CPCM Dielectric | -0.04437943Eh |
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 | -1760.73592093 | Eh |
| Nuclear Repulsion | 3024.58868247 | Eh |
| Electronic Energy | -4785.32460340 | Eh |
| One Electron Energy | -8427.58026602 | Eh |
| Two Electron Energy | 3642.25566262 | Eh |
| Potential Energy | -3515.12253689 | Eh |
| Kinetic Energy | 1754.38661596 | Eh |
| Virial Ratio | 2.00361910 | |
| Dispersion correction | -0.025435236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.48348 | 8.52661 | -0.95687 |
| y | 11.73857 | -11.44475 | 0.29382 |
| z | 8.84962 | -6.04044 | 2.80919 |
| μ [Debye] | 7.58013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73592093 | Eh |
| Final Single Point Energy | -1760.76135616 | |
| CPCM Dielectric | -0.04437943 | Eh |
| Nuclear Repulsion | 3024.58868247 | Eh |
| Dispersion correction | -0.025435236 | Eh |
Report data
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