GENERAL INFO
| Title: | ethoxisulfuron_CONF1798_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427677 |
| 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 | 1.648669 |
| S1 | O2 | 1.606313 |
| S1 | O4 | 1.439202 |
| S1 | O5 | 1.434706 |
| O2 | C13 | 1.389318 |
| O3 | C19 | 1.424742 |
| O3 | C14 | 1.335762 |
| O6 | C26 | 1.425098 |
| O6 | C23 | 1.319202 |
| O7 | C27 | 1.425497 |
| O7 | C24 | 1.318883 |
| O8 | C20 | 1.208940 |
| N9 | C20 | 1.376153 |
| N9 | H34 | 1.033680 |
| N10 | C21 | 1.379512 |
| N10 | C20 | 1.374103 |
| N10 | H35 | 1.011955 |
| N11 | C23 | 1.325816 |
| N11 | C21 | 1.318633 |
| N12 | C24 | 1.330236 |
| N12 | C21 | 1.322353 |
| C13 | C14 | 1.399763 |
| C13 | C15 | 1.379390 |
| C14 | C16 | 1.393062 |
| C15 | C17 | 1.388132 |
| C15 | H28 | 1.082303 |
| C16 | C18 | 1.389127 |
| C16 | H29 | 1.081142 |
| C17 | C18 | 1.385178 |
| C17 | H30 | 1.081112 |
| C18 | H31 | 1.082070 |
| C19 | C22 | 1.512837 |
| C19 | H32 | 1.093586 |
| C19 | H33 | 1.089684 |
| C22 | H37 | 1.090811 |
| C22 | H38 | 1.090433 |
| C22 | H36 | 1.090418 |
| C23 | C25 | 1.390483 |
| C24 | C25 | 1.384219 |
| C25 | H39 | 1.080199 |
| C26 | H40 | 1.090080 |
| C26 | H42 | 1.090056 |
| C26 | H41 | 1.086874 |
| C27 | H44 | 1.090787 |
| C27 | H45 | 1.090617 |
| C27 | H43 | 1.086781 |
Solvation input
| CPCM Dielectric | -0.03996455Eh |
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 | -1726.39395339 | Eh |
| Nuclear Repulsion | 2820.20429286 | Eh |
| Electronic Energy | -4546.59824626 | Eh |
| One Electron Energy | -7973.12933475 | Eh |
| Two Electron Energy | 3426.53108849 | Eh |
| Potential Energy | -3446.49633114 | Eh |
| Kinetic Energy | 1720.10237775 | Eh |
| Virial Ratio | 2.00365768 | |
| Dispersion correction | -0.022690513 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.50398 | -1.30913 | -2.81311 |
| y | -11.77574 | 11.61286 | -0.16288 |
| z | -13.07723 | 11.16599 | -1.91124 |
| μ [Debye] | 8.65442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39395339 | Eh |
| Final Single Point Energy | -1726.4166439 | |
| CPCM Dielectric | -0.03996455 | Eh |
| Nuclear Repulsion | 2820.20429286 | Eh |
| Dispersion correction | -0.022690513 | Eh |
Report data
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