GENERAL INFO
| Title: | ethametsulfuron_CONF405_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428460 |
| 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 | 1.773706 |
| S1 | N8 | 1.660621 |
| S1 | O3 | 1.451297 |
| S1 | O2 | 1.445695 |
| O4 | C26 | 1.430812 |
| O4 | C20 | 1.315377 |
| O5 | C20 | 1.203787 |
| O6 | C25 | 1.436751 |
| O6 | C24 | 1.314388 |
| O7 | C21 | 1.210782 |
| N8 | C21 | 1.367260 |
| N8 | H30 | 1.031354 |
| N9 | C21 | 1.378293 |
| N9 | C22 | 1.372950 |
| N9 | H46 | 1.011927 |
| N10 | C23 | 1.339586 |
| N10 | C22 | 1.313889 |
| N11 | C24 | 1.330301 |
| N11 | C22 | 1.327656 |
| N12 | C23 | 1.341725 |
| N12 | C24 | 1.311336 |
| N13 | C28 | 1.440811 |
| N13 | C23 | 1.328079 |
| N13 | H36 | 1.007890 |
| C14 | C15 | 1.395492 |
| C14 | C16 | 1.385586 |
| C15 | C20 | 1.494191 |
| C15 | C17 | 1.387551 |
| C16 | C18 | 1.386829 |
| C16 | H29 | 1.080231 |
| C17 | C19 | 1.387927 |
| C17 | H31 | 1.081987 |
| C18 | C19 | 1.384546 |
| C18 | H32 | 1.081201 |
| C19 | H33 | 1.081576 |
| C25 | C27 | 1.510763 |
| C25 | H34 | 1.090390 |
| C25 | H35 | 1.089072 |
| C26 | H38 | 1.090073 |
| C26 | H37 | 1.089652 |
| C26 | H39 | 1.085934 |
| C27 | H41 | 1.090454 |
| C27 | H42 | 1.090237 |
| C27 | H40 | 1.089339 |
| C28 | H44 | 1.090503 |
| C28 | H45 | 1.089998 |
| C28 | H43 | 1.084962 |
Solvation input
| CPCM Dielectric | -0.04420386Eh |
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 | -1760.73426711 | Eh |
| Nuclear Repulsion | 3046.48782868 | Eh |
| Electronic Energy | -4807.22209579 | Eh |
| One Electron Energy | -8471.48349767 | Eh |
| Two Electron Energy | 3664.26140188 | Eh |
| Potential Energy | -3515.12152815 | Eh |
| Kinetic Energy | 1754.38726103 | Eh |
| Virial Ratio | 2.00361779 | |
| Dispersion correction | -0.026469815 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.76888 | 7.98796 | -0.78093 |
| y | 6.20081 | -6.68455 | -0.48375 |
| z | -8.69505 | 5.78116 | -2.91389 |
| μ [Debye] | 7.76586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73426711 | Eh |
| Final Single Point Energy | -1760.76073693 | |
| CPCM Dielectric | -0.04420386 | Eh |
| Nuclear Repulsion | 3046.48782868 | Eh |
| Dispersion correction | -0.026469815 | Eh |
Report data
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