GENERAL INFO
| Title: | ethametsulfuron_CONF446_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428439 |
| 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 | 1.773470 |
| S1 | N8 | 1.659428 |
| S1 | O2 | 1.451131 |
| S1 | O3 | 1.446132 |
| O4 | C26 | 1.430661 |
| O4 | C20 | 1.316109 |
| O5 | C20 | 1.203464 |
| O6 | C25 | 1.437654 |
| O6 | C24 | 1.314039 |
| O7 | C21 | 1.210818 |
| N8 | C21 | 1.366732 |
| N8 | H30 | 1.031579 |
| N9 | C21 | 1.379316 |
| N9 | C22 | 1.371951 |
| N9 | H46 | 1.012007 |
| N10 | C23 | 1.339662 |
| N10 | C22 | 1.314638 |
| N11 | C24 | 1.329801 |
| N11 | C22 | 1.327526 |
| N12 | C23 | 1.341155 |
| N12 | C24 | 1.311498 |
| N13 | C28 | 1.441657 |
| N13 | C23 | 1.327893 |
| N13 | H36 | 1.006998 |
| C14 | C15 | 1.395860 |
| C14 | C16 | 1.385619 |
| C15 | C20 | 1.494139 |
| C15 | C17 | 1.387802 |
| C16 | C18 | 1.386829 |
| C16 | H29 | 1.080160 |
| C17 | C19 | 1.387887 |
| C17 | H31 | 1.081844 |
| C18 | C19 | 1.384290 |
| C18 | H32 | 1.081182 |
| C19 | H33 | 1.081500 |
| C25 | C27 | 1.506571 |
| C25 | H35 | 1.092073 |
| C25 | H34 | 1.091237 |
| C26 | H37 | 1.090052 |
| C26 | H38 | 1.089472 |
| C26 | H39 | 1.085885 |
| C27 | H40 | 1.090254 |
| C27 | H42 | 1.090168 |
| C27 | H41 | 1.090041 |
| C28 | H43 | 1.090246 |
| C28 | H44 | 1.087091 |
| C28 | H45 | 1.085314 |
Solvation input
| CPCM Dielectric | -0.04477430Eh |
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 | -1760.73719853 | Eh |
| Nuclear Repulsion | 3020.46619997 | Eh |
| Electronic Energy | -4781.20339850 | Eh |
| One Electron Energy | -8419.36577500 | Eh |
| Two Electron Energy | 3638.16237650 | Eh |
| Potential Energy | -3515.12743058 | Eh |
| Kinetic Energy | 1754.39023204 | Eh |
| Virial Ratio | 2.00361776 | |
| Dispersion correction | -0.025179304 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.23251 | 8.36716 | -0.86536 |
| y | 11.78747 | -11.39340 | 0.39407 |
| z | 8.74621 | -5.82158 | 2.92464 |
| μ [Debye] | 7.81686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73719853 | Eh |
| Final Single Point Energy | -1760.76237784 | |
| CPCM Dielectric | -0.0447743 | Eh |
| Nuclear Repulsion | 3020.46619997 | Eh |
| Dispersion correction | -0.025179304 | Eh |
Report data
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