GENERAL INFO
| Title: | ethametsulfuron_CONF469_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428427 |
| 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 | 1.774825 |
| S1 | N8 | 1.658753 |
| S1 | O2 | 1.452306 |
| S1 | O3 | 1.446544 |
| O4 | C26 | 1.428920 |
| O4 | C20 | 1.317436 |
| O5 | C20 | 1.202751 |
| O6 | C25 | 1.436261 |
| O6 | C24 | 1.314639 |
| O7 | C21 | 1.210379 |
| N8 | C21 | 1.365164 |
| N8 | H30 | 1.031224 |
| N9 | C21 | 1.380648 |
| N9 | C22 | 1.372500 |
| N9 | H46 | 1.012133 |
| N10 | C23 | 1.340164 |
| N10 | C22 | 1.313177 |
| N11 | C24 | 1.329348 |
| N11 | C22 | 1.329203 |
| N12 | C23 | 1.343125 |
| N12 | C24 | 1.311712 |
| N13 | C28 | 1.441401 |
| N13 | C23 | 1.327226 |
| N13 | H36 | 1.007735 |
| C14 | C15 | 1.396233 |
| C14 | C16 | 1.386638 |
| C15 | C20 | 1.493686 |
| C15 | C17 | 1.388537 |
| C16 | C18 | 1.386204 |
| C16 | H29 | 1.080013 |
| C17 | C19 | 1.386904 |
| C17 | H31 | 1.081864 |
| C18 | C19 | 1.384328 |
| C18 | H32 | 1.081204 |
| C19 | H33 | 1.081503 |
| C25 | C27 | 1.510366 |
| C25 | H35 | 1.090851 |
| C25 | H34 | 1.088548 |
| C26 | H37 | 1.089881 |
| C26 | H38 | 1.089686 |
| C26 | H39 | 1.086009 |
| C27 | H41 | 1.090458 |
| C27 | H40 | 1.090102 |
| C27 | H42 | 1.089480 |
| C28 | H45 | 1.091804 |
| C28 | H43 | 1.088322 |
| C28 | H44 | 1.085706 |
Solvation input
| CPCM Dielectric | -0.04635751Eh |
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 | -1760.73337567 | Eh |
| Nuclear Repulsion | 3053.00255575 | Eh |
| Electronic Energy | -4813.73593142 | Eh |
| One Electron Energy | -8483.10291310 | Eh |
| Two Electron Energy | 3669.36698168 | Eh |
| Potential Energy | -3515.12057497 | Eh |
| Kinetic Energy | 1754.38719930 | Eh |
| Virial Ratio | 2.00361732 | |
| Dispersion correction | -0.027324793 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.34062 | 10.83068 | -2.50994 |
| y | 4.06145 | -5.17833 | -1.11688 |
| z | 4.90501 | -2.52902 | 2.37599 |
| μ [Debye] | 9.23220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73337567 | Eh |
| Final Single Point Energy | -1760.76070046 | |
| CPCM Dielectric | -0.04635751 | Eh |
| Nuclear Repulsion | 3053.00255575 | Eh |
| Dispersion correction | -0.027324793 | Eh |
Report data
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