GENERAL INFO
| Title: | ethoxisulfuron_CONF1338_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427694 |
| 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 | 1.643905 |
| S1 | O2 | 1.615072 |
| S1 | O5 | 1.436610 |
| S1 | O4 | 1.434894 |
| O2 | C13 | 1.389312 |
| O3 | C19 | 1.424468 |
| O3 | C14 | 1.341490 |
| O6 | C26 | 1.425742 |
| O6 | C23 | 1.318468 |
| O7 | C27 | 1.424985 |
| O7 | C24 | 1.319201 |
| O8 | C20 | 1.206531 |
| N9 | C20 | 1.379134 |
| N9 | H34 | 1.035039 |
| N10 | C21 | 1.378236 |
| N10 | C20 | 1.377431 |
| N10 | H35 | 1.011810 |
| N11 | C23 | 1.330283 |
| N11 | C21 | 1.322760 |
| N12 | C24 | 1.325659 |
| N12 | C21 | 1.319210 |
| C13 | C14 | 1.398167 |
| C13 | C15 | 1.378976 |
| C14 | C16 | 1.391012 |
| C15 | C17 | 1.388000 |
| C15 | H28 | 1.082191 |
| C16 | C18 | 1.389132 |
| C16 | H29 | 1.081128 |
| C17 | C18 | 1.384901 |
| C17 | H30 | 1.081110 |
| C18 | H31 | 1.082012 |
| C19 | C22 | 1.512885 |
| C19 | H33 | 1.093898 |
| C19 | H32 | 1.089079 |
| C22 | H37 | 1.090810 |
| C22 | H38 | 1.090338 |
| C22 | H36 | 1.089939 |
| C23 | C25 | 1.384344 |
| C24 | C25 | 1.390545 |
| C25 | H39 | 1.080187 |
| C26 | H42 | 1.090722 |
| C26 | H41 | 1.090464 |
| C26 | H40 | 1.086693 |
| C27 | H44 | 1.090300 |
| C27 | H45 | 1.089939 |
| C27 | H43 | 1.086858 |
Solvation input
| CPCM Dielectric | -0.03849970Eh |
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 | -1726.39119498 | Eh |
| Nuclear Repulsion | 2926.51645338 | Eh |
| Electronic Energy | -4652.90764836 | Eh |
| One Electron Energy | -8185.51898304 | Eh |
| Two Electron Energy | 3532.61133469 | Eh |
| Potential Energy | -3446.50140779 | Eh |
| Kinetic Energy | 1720.11021281 | Eh |
| Virial Ratio | 2.00365150 | |
| Dispersion correction | -0.025920977 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.89607 | 9.53256 | -3.36351 |
| y | -14.54071 | 12.58527 | -1.95544 |
| z | -10.33581 | 9.53646 | -0.79934 |
| μ [Debye] | 10.09575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39119498 | Eh |
| Final Single Point Energy | -1726.41711595 | |
| CPCM Dielectric | -0.0384997 | Eh |
| Nuclear Repulsion | 2926.51645338 | Eh |
| Dispersion correction | -0.025920977 | Eh |
Report data
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