GENERAL INFO
| Title: | ethoxisulfuron_CONF1834_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427676 |
| 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 | 1.640914 |
| S1 | O2 | 1.618081 |
| S1 | O4 | 1.439713 |
| S1 | O5 | 1.435799 |
| O2 | C13 | 1.387461 |
| O3 | C19 | 1.426576 |
| O3 | C14 | 1.340162 |
| O6 | C26 | 1.426320 |
| O6 | C23 | 1.320087 |
| O7 | C27 | 1.425613 |
| O7 | C24 | 1.318840 |
| O8 | C20 | 1.208072 |
| N9 | C20 | 1.375792 |
| N9 | H34 | 1.034446 |
| N10 | C21 | 1.378142 |
| N10 | C20 | 1.375369 |
| N10 | H35 | 1.011898 |
| N11 | C23 | 1.329647 |
| N11 | C21 | 1.322263 |
| N12 | C24 | 1.325661 |
| N12 | C21 | 1.318657 |
| C13 | C14 | 1.397873 |
| C13 | C15 | 1.378949 |
| C14 | C16 | 1.392601 |
| C15 | C17 | 1.388266 |
| C15 | H28 | 1.082748 |
| C16 | C18 | 1.389581 |
| C16 | H29 | 1.081143 |
| C17 | C18 | 1.384872 |
| C17 | H30 | 1.081168 |
| C18 | H31 | 1.082029 |
| C19 | C22 | 1.506982 |
| C19 | H33 | 1.094664 |
| C19 | H32 | 1.094405 |
| C22 | H36 | 1.090193 |
| C22 | H38 | 1.090039 |
| C22 | H37 | 1.088582 |
| C23 | C25 | 1.383669 |
| C24 | C25 | 1.391566 |
| C25 | H39 | 1.080179 |
| C26 | H42 | 1.091537 |
| C26 | H40 | 1.090594 |
| C26 | H41 | 1.086609 |
| C27 | H43 | 1.090134 |
| C27 | H45 | 1.090081 |
| C27 | H44 | 1.086831 |
Solvation input
| CPCM Dielectric | -0.03939918Eh |
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 | -1726.39238948 | Eh |
| Nuclear Repulsion | 2889.44041913 | Eh |
| Electronic Energy | -4615.83280861 | Eh |
| One Electron Energy | -8111.31124049 | Eh |
| Two Electron Energy | 3495.47843188 | Eh |
| Potential Energy | -3446.49960067 | Eh |
| Kinetic Energy | 1720.10721119 | Eh |
| Virial Ratio | 2.00365395 | |
| Dispersion correction | -0.024979933 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.82583 | 4.77639 | -2.04944 |
| y | -20.46086 | 17.04336 | -3.41750 |
| z | -0.63121 | 1.19307 | 0.56186 |
| μ [Debye] | 10.22901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39238948 | Eh |
| Final Single Point Energy | -1726.41736941 | |
| CPCM Dielectric | -0.03939918 | Eh |
| Nuclear Repulsion | 2889.44041913 | Eh |
| Dispersion correction | -0.024979933 | Eh |
Report data
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