GENERAL INFO
| Title: | ethoxisulfuron_CONF1257_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427749 |
| 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 | 1.643932 |
| S1 | O2 | 1.620230 |
| S1 | O4 | 1.439850 |
| S1 | O5 | 1.432819 |
| O2 | C13 | 1.390375 |
| O3 | C19 | 1.426836 |
| O3 | C14 | 1.340033 |
| O6 | C26 | 1.425293 |
| O6 | C23 | 1.318178 |
| O7 | C27 | 1.425090 |
| O7 | C24 | 1.319556 |
| O8 | C20 | 1.205410 |
| N9 | C20 | 1.383715 |
| N9 | H34 | 1.035273 |
| N10 | C21 | 1.380079 |
| N10 | C20 | 1.376937 |
| N10 | H35 | 1.011966 |
| N11 | C23 | 1.330481 |
| N11 | C21 | 1.322330 |
| N12 | C24 | 1.326137 |
| N12 | C21 | 1.319484 |
| C13 | C14 | 1.399333 |
| C13 | C15 | 1.381750 |
| C14 | C16 | 1.392239 |
| C15 | C17 | 1.387636 |
| C15 | H28 | 1.081785 |
| C16 | C18 | 1.387827 |
| C16 | H29 | 1.081584 |
| C17 | C18 | 1.386129 |
| C17 | H30 | 1.081111 |
| C18 | H31 | 1.081998 |
| C19 | C22 | 1.512197 |
| C19 | H33 | 1.093902 |
| C19 | H32 | 1.089131 |
| C22 | H37 | 1.090566 |
| C22 | H38 | 1.090197 |
| C22 | H36 | 1.090050 |
| C23 | C25 | 1.384741 |
| C24 | C25 | 1.390295 |
| C25 | H39 | 1.080241 |
| C26 | H41 | 1.090671 |
| C26 | H40 | 1.090012 |
| C26 | H42 | 1.086704 |
| C27 | H43 | 1.090504 |
| C27 | H45 | 1.090223 |
| C27 | H44 | 1.087154 |
Solvation input
| CPCM Dielectric | -0.03998731Eh |
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 | -1726.39027819 | Eh |
| Nuclear Repulsion | 3049.25998980 | Eh |
| Electronic Energy | -4775.65026799 | Eh |
| One Electron Energy | -8430.15453585 | Eh |
| Two Electron Energy | 3654.50426786 | Eh |
| Potential Energy | -3446.49584454 | Eh |
| Kinetic Energy | 1720.10556635 | Eh |
| Virial Ratio | 2.00365368 | |
| Dispersion correction | -0.031138951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.35960 | 10.24544 | -4.11416 |
| y | -11.74709 | 10.67848 | -1.06861 |
| z | 15.18932 | -12.76695 | 2.42237 |
| μ [Debye] | 12.43563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39027819 | Eh |
| Final Single Point Energy | -1726.42141714 | |
| CPCM Dielectric | -0.03998731 | Eh |
| Nuclear Repulsion | 3049.2599898 | Eh |
| Dispersion correction | -0.031138951 | Eh |
Report data
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