GENERAL INFO
| Title: | ethoxisulfuron_CONF1379_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427688 |
| 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 | 1.656574 |
| S1 | O2 | 1.616037 |
| S1 | O5 | 1.438181 |
| S1 | O4 | 1.437622 |
| O2 | C13 | 1.390325 |
| O3 | C19 | 1.424283 |
| O3 | C14 | 1.336947 |
| O6 | C26 | 1.424594 |
| O6 | C23 | 1.319382 |
| O7 | C27 | 1.425149 |
| O7 | C24 | 1.319421 |
| O8 | C20 | 1.211757 |
| N9 | C20 | 1.367581 |
| N9 | H34 | 1.029476 |
| N10 | C21 | 1.378469 |
| N10 | C20 | 1.372941 |
| N10 | H35 | 1.011823 |
| N11 | C23 | 1.330942 |
| N11 | C21 | 1.323145 |
| N12 | C24 | 1.325037 |
| N12 | C21 | 1.319300 |
| C13 | C14 | 1.397491 |
| C13 | C15 | 1.377718 |
| C14 | C16 | 1.390946 |
| C15 | C17 | 1.389055 |
| C15 | H28 | 1.082575 |
| C16 | C18 | 1.389872 |
| C16 | H29 | 1.081350 |
| C17 | C18 | 1.385041 |
| C17 | H30 | 1.081120 |
| C18 | H31 | 1.081948 |
| C19 | C22 | 1.507178 |
| C19 | H33 | 1.094517 |
| C19 | H32 | 1.094424 |
| C22 | H38 | 1.090165 |
| C22 | H37 | 1.090071 |
| C22 | H36 | 1.090033 |
| C23 | C25 | 1.384652 |
| C24 | C25 | 1.389910 |
| C25 | H39 | 1.080186 |
| C26 | H41 | 1.090808 |
| C26 | H40 | 1.089806 |
| C26 | H42 | 1.086841 |
| C27 | H43 | 1.090114 |
| C27 | H45 | 1.090044 |
| C27 | H44 | 1.086849 |
Solvation input
| CPCM Dielectric | -0.04024154Eh |
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 | -1726.39133206 | Eh |
| Nuclear Repulsion | 2903.43761209 | Eh |
| Electronic Energy | -4629.82894415 | Eh |
| One Electron Energy | -8138.88933889 | Eh |
| Two Electron Energy | 3509.06039474 | Eh |
| Potential Energy | -3446.50064158 | Eh |
| Kinetic Energy | 1720.10930952 | Eh |
| Virial Ratio | 2.00365211 | |
| Dispersion correction | -0.025797110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.16118 | 6.18738 | -2.97380 |
| y | 17.57947 | -14.80974 | 2.76973 |
| z | -2.99018 | 1.98558 | -1.00460 |
| μ [Debye] | 10.64043 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39133206 | Eh |
| Final Single Point Energy | -1726.41712917 | |
| CPCM Dielectric | -0.04024154 | Eh |
| Nuclear Repulsion | 2903.43761209 | Eh |
| Dispersion correction | -0.025797110 | Eh |
Report data
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