GENERAL INFO
| Title: | ethoxisulfuron_CONF1229_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427765 |
| 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 | 1.647047 |
| S1 | O2 | 1.614814 |
| S1 | O5 | 1.438167 |
| S1 | O4 | 1.437079 |
| O2 | C13 | 1.388045 |
| O3 | C19 | 1.424996 |
| O3 | C14 | 1.338878 |
| O6 | C26 | 1.425366 |
| O6 | C23 | 1.319197 |
| O7 | C27 | 1.424539 |
| O7 | C24 | 1.319398 |
| O8 | C20 | 1.209722 |
| N9 | C20 | 1.371963 |
| N9 | H34 | 1.032842 |
| N10 | C21 | 1.378553 |
| N10 | C20 | 1.375013 |
| N10 | H35 | 1.011639 |
| N11 | C23 | 1.329919 |
| N11 | C21 | 1.322622 |
| N12 | C24 | 1.325584 |
| N12 | C21 | 1.319023 |
| C13 | C14 | 1.396866 |
| C13 | C15 | 1.377896 |
| C14 | C16 | 1.389538 |
| C15 | C17 | 1.389514 |
| C15 | H28 | 1.081391 |
| C16 | C18 | 1.389777 |
| C16 | H29 | 1.081724 |
| C17 | C18 | 1.385388 |
| C17 | H30 | 1.081297 |
| C18 | H31 | 1.082018 |
| C19 | C22 | 1.507825 |
| C19 | H33 | 1.094842 |
| C19 | H32 | 1.094474 |
| C22 | H38 | 1.090570 |
| C22 | H36 | 1.090177 |
| C22 | H37 | 1.090013 |
| C23 | C25 | 1.384251 |
| C24 | C25 | 1.390434 |
| C25 | H39 | 1.080238 |
| C26 | H42 | 1.090705 |
| C26 | H40 | 1.090678 |
| C26 | H41 | 1.086748 |
| C27 | H45 | 1.090153 |
| C27 | H44 | 1.090145 |
| C27 | H43 | 1.086893 |
Solvation input
| CPCM Dielectric | -0.03568556Eh |
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 | -1726.39435334 | Eh |
| Nuclear Repulsion | 2800.74973728 | Eh |
| Electronic Energy | -4527.14409062 | Eh |
| One Electron Energy | -7935.04337294 | Eh |
| Two Electron Energy | 3407.89928232 | Eh |
| Potential Energy | -3446.50812364 | Eh |
| Kinetic Energy | 1720.11377030 | Eh |
| Virial Ratio | 2.00365126 | |
| Dispersion correction | -0.022630038 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.30501 | -10.60620 | -1.30119 |
| y | 2.16804 | -1.70777 | 0.46027 |
| z | -0.41633 | 0.69823 | 0.28190 |
| μ [Debye] | 3.58061 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39435334 | Eh |
| Final Single Point Energy | -1726.41698338 | |
| CPCM Dielectric | -0.03568556 | Eh |
| Nuclear Repulsion | 2800.74973728 | Eh |
| Dispersion correction | -0.022630038 | Eh |
Report data
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