GENERAL INFO
| Title: | ethoxisulfuron_CONF1334_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427698 |
| 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 | 1.644123 |
| S1 | O2 | 1.610733 |
| S1 | O4 | 1.436588 |
| S1 | O5 | 1.435736 |
| O2 | C13 | 1.389756 |
| O3 | C19 | 1.424810 |
| O3 | C14 | 1.340624 |
| O6 | C26 | 1.425553 |
| O6 | C23 | 1.318653 |
| O7 | C27 | 1.424937 |
| O7 | C24 | 1.319366 |
| O8 | C20 | 1.206883 |
| N9 | C20 | 1.376639 |
| N9 | H34 | 1.033780 |
| N10 | C21 | 1.378391 |
| N10 | C20 | 1.376689 |
| N10 | H35 | 1.012007 |
| N11 | C23 | 1.330398 |
| N11 | C21 | 1.322290 |
| N12 | C24 | 1.325313 |
| N12 | C21 | 1.319156 |
| C13 | C14 | 1.398228 |
| C13 | C15 | 1.378990 |
| C14 | C16 | 1.391690 |
| C15 | C17 | 1.388014 |
| C15 | H28 | 1.081971 |
| C16 | C18 | 1.388972 |
| C16 | H29 | 1.081010 |
| C17 | C18 | 1.384780 |
| C17 | H30 | 1.081176 |
| C18 | H31 | 1.082082 |
| C19 | C22 | 1.513273 |
| C19 | H33 | 1.093792 |
| C19 | H32 | 1.090072 |
| C22 | H37 | 1.090766 |
| C22 | H36 | 1.090376 |
| C22 | H38 | 1.089156 |
| C23 | C25 | 1.384365 |
| C24 | C25 | 1.390461 |
| C25 | H39 | 1.080171 |
| C26 | H41 | 1.090742 |
| C26 | H42 | 1.090517 |
| C26 | H40 | 1.086696 |
| C27 | H45 | 1.090298 |
| C27 | H44 | 1.089956 |
| C27 | H43 | 1.086878 |
Solvation input
| CPCM Dielectric | -0.03809550Eh |
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 | -1726.39143015 | Eh |
| Nuclear Repulsion | 2909.40329351 | Eh |
| Electronic Energy | -4635.79472366 | Eh |
| One Electron Energy | -8151.48376686 | Eh |
| Two Electron Energy | 3515.68904320 | Eh |
| Potential Energy | -3446.50276427 | Eh |
| Kinetic Energy | 1720.11133412 | Eh |
| Virial Ratio | 2.00365098 | |
| Dispersion correction | -0.025636375 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.18052 | 5.87740 | -2.30312 |
| y | -18.66476 | 16.03414 | -2.63062 |
| z | 3.96501 | -2.47279 | 1.49222 |
| μ [Debye] | 9.66259 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39143015 | Eh |
| Final Single Point Energy | -1726.41706652 | |
| CPCM Dielectric | -0.0380955 | Eh |
| Nuclear Repulsion | 2909.40329351 | Eh |
| Dispersion correction | -0.025636375 | Eh |
Report data
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