GENERAL INFO
| Title: | ethoxisulfuron_CONF1548_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427682 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.645102 |
| S1 | O2 | 1.616888 |
| S1 | O4 | 1.439279 |
| S1 | O5 | 1.432944 |
| O2 | C13 | 1.386151 |
| O3 | C19 | 1.430117 |
| O3 | C14 | 1.350638 |
| O6 | C26 | 1.425961 |
| O6 | C23 | 1.318675 |
| O7 | C27 | 1.424791 |
| O7 | C24 | 1.319216 |
| O8 | C20 | 1.208480 |
| N9 | C20 | 1.376032 |
| N9 | H34 | 1.032841 |
| N10 | C21 | 1.378797 |
| N10 | C20 | 1.375759 |
| N10 | H35 | 1.011961 |
| N11 | C23 | 1.330017 |
| N11 | C21 | 1.322175 |
| N12 | C24 | 1.325921 |
| N12 | C21 | 1.319073 |
| C13 | C14 | 1.391724 |
| C13 | C15 | 1.382839 |
| C14 | C16 | 1.390141 |
| C15 | C17 | 1.386237 |
| C15 | H28 | 1.082593 |
| C16 | C18 | 1.386699 |
| C16 | H29 | 1.082584 |
| C17 | C18 | 1.388018 |
| C17 | H30 | 1.081336 |
| C18 | H31 | 1.081863 |
| C19 | C22 | 1.511274 |
| C19 | H33 | 1.093733 |
| C19 | H32 | 1.089090 |
| C22 | H36 | 1.091132 |
| C22 | H38 | 1.090699 |
| C22 | H37 | 1.090652 |
| C23 | C25 | 1.384549 |
| C24 | C25 | 1.390567 |
| C25 | H39 | 1.080259 |
| C26 | H42 | 1.090763 |
| C26 | H41 | 1.090549 |
| C26 | H40 | 1.086738 |
| C27 | H45 | 1.090309 |
| C27 | H44 | 1.089989 |
| C27 | H43 | 1.086886 |
Solvation input
| CPCM Dielectric | -0.03784292Eh |
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 | -1726.38878649 | Eh |
| Nuclear Repulsion | 2939.32688268 | Eh |
| Electronic Energy | -4665.71566917 | Eh |
| One Electron Energy | -8210.92102010 | Eh |
| Two Electron Energy | 3545.20535094 | Eh |
| Potential Energy | -3446.51126723 | Eh |
| Kinetic Energy | 1720.12248074 | Eh |
| Virial Ratio | 2.00364294 | |
| Dispersion correction | -0.027130769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.51648 | 6.22245 | -2.29403 |
| y | -18.30374 | 15.09783 | -3.20591 |
| z | -1.64000 | 2.47573 | 0.83573 |
| μ [Debye] | 10.24281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.38878649 | Eh |
| Final Single Point Energy | -1726.41591726 | |
| CPCM Dielectric | -0.03784292 | Eh |
| Nuclear Repulsion | 2939.32688268 | Eh |
| Dispersion correction | -0.027130769 | Eh |
Report data
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