GENERAL INFO
| Title: | ethametsulfuron_CONF491_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428421 |
| 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 | 1.775442 |
| S1 | N8 | 1.660976 |
| S1 | O3 | 1.451725 |
| S1 | O2 | 1.446300 |
| O4 | C26 | 1.428522 |
| O4 | C20 | 1.317536 |
| O5 | C20 | 1.202791 |
| O6 | C25 | 1.436083 |
| O6 | C24 | 1.314519 |
| O7 | C21 | 1.210762 |
| N8 | C21 | 1.364775 |
| N8 | H30 | 1.030381 |
| N9 | C21 | 1.379968 |
| N9 | C22 | 1.371887 |
| N9 | H46 | 1.012008 |
| N10 | C23 | 1.340213 |
| N10 | C22 | 1.313385 |
| N11 | C24 | 1.330558 |
| N11 | C22 | 1.329769 |
| N12 | C23 | 1.342250 |
| N12 | C24 | 1.310248 |
| N13 | C28 | 1.440989 |
| N13 | C23 | 1.327282 |
| N13 | H36 | 1.008004 |
| C14 | C15 | 1.396010 |
| C14 | C16 | 1.386634 |
| C15 | C20 | 1.493361 |
| C15 | C17 | 1.388780 |
| C16 | C18 | 1.386033 |
| C16 | H29 | 1.079955 |
| C17 | C19 | 1.386708 |
| C17 | H31 | 1.081826 |
| C18 | C19 | 1.384451 |
| C18 | H32 | 1.081194 |
| C19 | H33 | 1.081483 |
| C25 | C27 | 1.506384 |
| C25 | H35 | 1.092538 |
| C25 | H34 | 1.091775 |
| C26 | H38 | 1.089921 |
| C26 | H37 | 1.089767 |
| C26 | H39 | 1.085821 |
| C27 | H42 | 1.090119 |
| C27 | H40 | 1.090108 |
| C27 | H41 | 1.089929 |
| C28 | H43 | 1.090855 |
| C28 | H45 | 1.089279 |
| C28 | H44 | 1.085084 |
Solvation input
| CPCM Dielectric | -0.04655829Eh |
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 | -1760.73443748 | Eh |
| Nuclear Repulsion | 3030.94678207 | Eh |
| Electronic Energy | -4791.68121955 | Eh |
| One Electron Energy | -8438.97447868 | Eh |
| Two Electron Energy | 3647.29325913 | Eh |
| Potential Energy | -3515.12338361 | Eh |
| Kinetic Energy | 1754.38894613 | Eh |
| Virial Ratio | 2.00361692 | |
| Dispersion correction | -0.026022984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.41911 | 11.81360 | -2.60551 |
| y | 2.95525 | -5.15631 | -2.20106 |
| z | -9.96330 | 8.51088 | -1.45241 |
| μ [Debye] | 9.42278 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73443748 | Eh |
| Final Single Point Energy | -1760.76046046 | |
| CPCM Dielectric | -0.04655829 | Eh |
| Nuclear Repulsion | 3030.94678207 | Eh |
| Dispersion correction | -0.026022984 | Eh |
Report data
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