GENERAL INFO
| Title: | ethoxisulfuron_CONF1228_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427767 |
| 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 | 1.644362 |
| S1 | O2 | 1.622104 |
| S1 | O5 | 1.439637 |
| S1 | O4 | 1.431423 |
| O2 | C13 | 1.389652 |
| O3 | C19 | 1.425608 |
| O3 | C14 | 1.338850 |
| O6 | C26 | 1.423851 |
| O6 | C23 | 1.317915 |
| O7 | C27 | 1.424908 |
| O7 | C24 | 1.320068 |
| O8 | C20 | 1.204844 |
| N9 | C20 | 1.387234 |
| N9 | H34 | 1.034787 |
| N10 | C21 | 1.383243 |
| N10 | C20 | 1.374456 |
| N10 | H35 | 1.011586 |
| N11 | C23 | 1.330943 |
| N11 | C21 | 1.322283 |
| N12 | C24 | 1.325982 |
| N12 | C21 | 1.318339 |
| C13 | C14 | 1.400776 |
| C13 | C15 | 1.380644 |
| C14 | C16 | 1.391808 |
| C15 | C17 | 1.388971 |
| C15 | H28 | 1.081751 |
| C16 | C18 | 1.389015 |
| C16 | H29 | 1.081302 |
| C17 | C18 | 1.384515 |
| C17 | H30 | 1.081106 |
| C18 | H31 | 1.081869 |
| C19 | C22 | 1.507264 |
| C19 | H33 | 1.095185 |
| C19 | H32 | 1.094683 |
| C22 | H36 | 1.090181 |
| C22 | H38 | 1.090125 |
| C22 | H37 | 1.089911 |
| C23 | C25 | 1.385226 |
| C24 | C25 | 1.388822 |
| C25 | H39 | 1.080253 |
| C26 | H41 | 1.090504 |
| C26 | H42 | 1.090445 |
| C26 | H40 | 1.086826 |
| C27 | H43 | 1.090503 |
| C27 | H44 | 1.089984 |
| C27 | H45 | 1.086785 |
Solvation input
| CPCM Dielectric | -0.03908976Eh |
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 | -1726.38892987 | Eh |
| Nuclear Repulsion | 3083.10598328 | Eh |
| Electronic Energy | -4809.49491315 | Eh |
| One Electron Energy | -8497.71496508 | Eh |
| Two Electron Energy | 3688.22005193 | Eh |
| Potential Energy | -3446.50028325 | Eh |
| Kinetic Energy | 1720.11135338 | Eh |
| Virial Ratio | 2.00364952 | |
| Dispersion correction | -0.032831554 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.27333 | 11.59862 | -4.67472 |
| y | -13.64466 | 12.51911 | -1.12555 |
| z | -4.96556 | 3.83114 | -1.13441 |
| μ [Debye] | 12.55729 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.38892987 | Eh |
| Final Single Point Energy | -1726.42176142 | |
| CPCM Dielectric | -0.03908976 | Eh |
| Nuclear Repulsion | 3083.10598328 | Eh |
| Dispersion correction | -0.032831554 | Eh |
Report data
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