GENERAL INFO
| Title: | ethoxisulfuron_CONF1602_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/225273 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.649740 |
| S1 | O2 | 1.606134 |
| S1 | O4 | 1.438916 |
| S1 | O5 | 1.434595 |
| O2 | C13 | 1.388769 |
| O3 | C19 | 1.424367 |
| O3 | C14 | 1.336959 |
| O6 | C26 | 1.425375 |
| O6 | C23 | 1.319001 |
| O7 | C27 | 1.425244 |
| O7 | C24 | 1.319228 |
| O8 | C20 | 1.208569 |
| N9 | C20 | 1.376387 |
| N9 | H34 | 1.033415 |
| N10 | C21 | 1.379565 |
| N10 | C20 | 1.374455 |
| N10 | H35 | 1.011886 |
| N11 | C23 | 1.330236 |
| N11 | C21 | 1.322523 |
| N12 | C24 | 1.325780 |
| N12 | C21 | 1.318541 |
| C13 | C14 | 1.398840 |
| C13 | C15 | 1.379495 |
| C14 | C16 | 1.392682 |
| C15 | C17 | 1.387954 |
| C15 | H28 | 1.082392 |
| C16 | C18 | 1.388851 |
| C16 | H29 | 1.081397 |
| C17 | C18 | 1.385640 |
| C17 | H30 | 1.081068 |
| C18 | H31 | 1.082043 |
| C19 | C22 | 1.512985 |
| C19 | H33 | 1.094146 |
| C19 | H32 | 1.089410 |
| C22 | H38 | 1.090743 |
| C22 | H37 | 1.090540 |
| C22 | H36 | 1.089711 |
| C23 | C25 | 1.384259 |
| C24 | C25 | 1.390529 |
| C25 | H39 | 1.080234 |
| C26 | H41 | 1.090696 |
| C26 | H42 | 1.090645 |
| C26 | H40 | 1.086733 |
| C27 | H44 | 1.090167 |
| C27 | H45 | 1.090047 |
| C27 | H43 | 1.086878 |
Solvation input
| CPCM Dielectric | -0.03834658Eh |
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 | -1726.39301373 | Eh |
| Nuclear Repulsion | 2836.48503128 | Eh |
| Electronic Energy | -4562.87804501 | Eh |
| One Electron Energy | -8005.62220036 | Eh |
| Two Electron Energy | 3442.74415535 | Eh |
| Potential Energy | -3446.50292858 | Eh |
| Kinetic Energy | 1720.10991485 | Eh |
| Virial Ratio | 2.00365273 | |
| Dispersion correction | -0.023298430 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.75777 | -0.04246 | -2.80023 |
| y | -13.71191 | 12.49703 | -1.21487 |
| z | -11.27439 | 9.59390 | -1.68049 |
| μ [Debye] | 8.85672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39301373 | Eh |
| CPCM Dielectric | -0.03834658 | Eh |
| Nuclear Repulsion | 2836.48503128 | Eh |
| Dispersion correction | -0.023298430 | Eh |
Report data
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