GENERAL INFO
| Title: | ethoxisulfuron_CONF1335_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427697 |
| 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 | 1.643557 |
| S1 | O2 | 1.615613 |
| S1 | O4 | 1.436591 |
| S1 | O5 | 1.434757 |
| O2 | C13 | 1.389399 |
| O3 | C19 | 1.424601 |
| O3 | C14 | 1.341754 |
| O6 | C26 | 1.425880 |
| O6 | C23 | 1.318474 |
| O7 | C27 | 1.424990 |
| O7 | C24 | 1.319097 |
| O8 | C20 | 1.206362 |
| N9 | C20 | 1.379683 |
| N9 | H34 | 1.035326 |
| N10 | C21 | 1.378183 |
| N10 | C20 | 1.377440 |
| N10 | H35 | 1.011900 |
| N11 | C23 | 1.330175 |
| N11 | C21 | 1.322629 |
| N12 | C24 | 1.325699 |
| N12 | C21 | 1.319265 |
| C13 | C14 | 1.398299 |
| C13 | C15 | 1.379050 |
| C14 | C16 | 1.391076 |
| C15 | C17 | 1.387865 |
| C15 | H28 | 1.082161 |
| C16 | C18 | 1.389024 |
| C16 | H29 | 1.081100 |
| C17 | C18 | 1.384949 |
| C17 | H30 | 1.081138 |
| C18 | H31 | 1.082021 |
| C19 | C22 | 1.512931 |
| C19 | H32 | 1.093906 |
| C19 | H33 | 1.089219 |
| C22 | H36 | 1.090760 |
| C22 | H38 | 1.090337 |
| C22 | H37 | 1.090021 |
| C23 | C25 | 1.384322 |
| C24 | C25 | 1.390652 |
| C25 | H39 | 1.080190 |
| C26 | H41 | 1.090819 |
| C26 | H42 | 1.090416 |
| C26 | H40 | 1.086688 |
| C27 | H44 | 1.090292 |
| C27 | H43 | 1.089933 |
| C27 | H45 | 1.086867 |
Solvation input
| CPCM Dielectric | -0.03852135Eh |
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 | -1726.39088288 | Eh |
| Nuclear Repulsion | 2931.86652558 | Eh |
| Electronic Energy | -4658.25740846 | Eh |
| One Electron Energy | -8196.19329277 | Eh |
| Two Electron Energy | 3537.93588432 | Eh |
| Potential Energy | -3446.50222556 | Eh |
| Kinetic Energy | 1720.11134268 | Eh |
| Virial Ratio | 2.00365066 | |
| Dispersion correction | -0.026105155 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.53098 | 4.91218 | -2.61879 |
| y | -20.37579 | 17.60437 | -2.77142 |
| z | 4.21812 | -3.00502 | 1.21310 |
| μ [Debye] | 10.17051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39088288 | Eh |
| Final Single Point Energy | -1726.41698803 | |
| CPCM Dielectric | -0.03852135 | Eh |
| Nuclear Repulsion | 2931.86652558 | Eh |
| Dispersion correction | -0.026105155 | Eh |
Report data
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