GENERAL INFO
| Title: | ethametsulfuron_CONF451_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428438 |
| 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 | 1.775236 |
| S1 | N8 | 1.660352 |
| S1 | O3 | 1.451302 |
| S1 | O2 | 1.445935 |
| O4 | C26 | 1.429533 |
| O4 | C20 | 1.316386 |
| O5 | C20 | 1.203536 |
| O6 | C25 | 1.437615 |
| O6 | C24 | 1.313865 |
| O7 | C21 | 1.210920 |
| N8 | C21 | 1.366364 |
| N8 | H30 | 1.032542 |
| N9 | C21 | 1.379703 |
| N9 | C22 | 1.372526 |
| N9 | H46 | 1.011935 |
| N10 | C23 | 1.340142 |
| N10 | C22 | 1.314228 |
| N11 | C24 | 1.329309 |
| N11 | C22 | 1.327433 |
| N12 | C23 | 1.341589 |
| N12 | C24 | 1.311471 |
| N13 | C28 | 1.440995 |
| N13 | C23 | 1.328578 |
| N13 | H36 | 1.007607 |
| C14 | C15 | 1.395601 |
| C14 | C16 | 1.385474 |
| C15 | C20 | 1.493673 |
| C15 | C17 | 1.387864 |
| C16 | C18 | 1.386854 |
| C16 | H29 | 1.080200 |
| C17 | C19 | 1.387938 |
| C17 | H31 | 1.081940 |
| C18 | C19 | 1.384435 |
| C18 | H32 | 1.081210 |
| C19 | H33 | 1.081586 |
| C25 | C27 | 1.506514 |
| C25 | H34 | 1.092269 |
| C25 | H35 | 1.091051 |
| C26 | H37 | 1.090497 |
| C26 | H39 | 1.089788 |
| C26 | H38 | 1.085951 |
| C27 | H41 | 1.090346 |
| C27 | H40 | 1.090285 |
| C27 | H42 | 1.090249 |
| C28 | H45 | 1.092294 |
| C28 | H43 | 1.088249 |
| C28 | H44 | 1.086065 |
Solvation input
| CPCM Dielectric | -0.04441603Eh |
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 | -1760.73611615 | Eh |
| Nuclear Repulsion | 3027.81060408 | Eh |
| Electronic Energy | -4788.54672023 | Eh |
| One Electron Energy | -8434.04081062 | Eh |
| Two Electron Energy | 3645.49409039 | Eh |
| Potential Energy | -3515.11859204 | Eh |
| Kinetic Energy | 1754.38247589 | Eh |
| Virial Ratio | 2.00362158 | |
| Dispersion correction | -0.025430093 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.29231 | 8.40940 | -0.88291 |
| y | 8.45710 | -9.00801 | -0.55091 |
| z | -12.37008 | 9.41213 | -2.95795 |
| μ [Debye] | 7.97026 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73611615 | Eh |
| Final Single Point Energy | -1760.76154624 | |
| CPCM Dielectric | -0.04441603 | Eh |
| Nuclear Repulsion | 3027.81060408 | Eh |
| Dispersion correction | -0.025430093 | Eh |
Report data
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