GENERAL INFO
| Title: | ethoxisulfuron_CONF1332_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427700 |
| 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 | 1.642974 |
| S1 | O2 | 1.614916 |
| S1 | O4 | 1.437270 |
| S1 | O5 | 1.435216 |
| O2 | C13 | 1.389861 |
| O3 | C19 | 1.424880 |
| O3 | C14 | 1.341609 |
| O6 | C26 | 1.425925 |
| O6 | C23 | 1.318548 |
| O7 | C27 | 1.425202 |
| O7 | C24 | 1.319107 |
| O8 | C20 | 1.206316 |
| N9 | C20 | 1.380192 |
| N9 | H34 | 1.035699 |
| N10 | C21 | 1.378338 |
| N10 | C20 | 1.377393 |
| N10 | H35 | 1.012033 |
| N11 | C23 | 1.330110 |
| N11 | C21 | 1.322553 |
| N12 | C24 | 1.326014 |
| N12 | C21 | 1.319302 |
| C13 | C14 | 1.398282 |
| C13 | C15 | 1.378983 |
| C14 | C16 | 1.391429 |
| C15 | C17 | 1.387909 |
| C15 | H28 | 1.082027 |
| C16 | C18 | 1.388902 |
| C16 | H29 | 1.081109 |
| C17 | C18 | 1.384955 |
| C17 | H30 | 1.081134 |
| C18 | H31 | 1.082031 |
| C19 | C22 | 1.512848 |
| C19 | H32 | 1.093928 |
| C19 | H33 | 1.089292 |
| C22 | H37 | 1.090632 |
| C22 | H36 | 1.090228 |
| C22 | H38 | 1.089961 |
| C23 | C25 | 1.384427 |
| C24 | C25 | 1.390670 |
| C25 | H39 | 1.080160 |
| C26 | H40 | 1.090788 |
| C26 | H41 | 1.090404 |
| C26 | H42 | 1.086727 |
| C27 | H43 | 1.090157 |
| C27 | H45 | 1.089972 |
| C27 | H44 | 1.086805 |
Solvation input
| CPCM Dielectric | -0.03864262Eh |
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 | -1726.39069386 | Eh |
| Nuclear Repulsion | 2936.67182832 | Eh |
| Electronic Energy | -4663.06252217 | Eh |
| One Electron Energy | -8205.76311849 | Eh |
| Two Electron Energy | 3542.70059632 | Eh |
| Potential Energy | -3446.49806081 | Eh |
| Kinetic Energy | 1720.10736695 | Eh |
| Virial Ratio | 2.00365287 | |
| Dispersion correction | -0.026291528 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.74556 | 5.09770 | -2.64786 |
| y | -20.41138 | 17.60589 | -2.80549 |
| z | 4.17073 | -2.96982 | 1.20091 |
| μ [Debye] | 10.26965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39069386 | Eh |
| Final Single Point Energy | -1726.41698539 | |
| CPCM Dielectric | -0.03864262 | Eh |
| Nuclear Repulsion | 2936.67182832 | Eh |
| Dispersion correction | -0.026291528 | Eh |
Report data
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