GENERAL INFO
| Title: | ethoxisulfuron_CONF1231_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427761 |
| 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 | 1.647334 |
| S1 | O2 | 1.613973 |
| S1 | O4 | 1.438051 |
| S1 | O5 | 1.437640 |
| O2 | C13 | 1.387938 |
| O3 | C19 | 1.425478 |
| O3 | C14 | 1.338778 |
| O6 | C26 | 1.425654 |
| O6 | C23 | 1.319045 |
| O7 | C27 | 1.425027 |
| O7 | C24 | 1.319544 |
| O8 | C20 | 1.209556 |
| N9 | C20 | 1.373503 |
| N9 | H34 | 1.033346 |
| N10 | C21 | 1.379032 |
| N10 | C20 | 1.374360 |
| N10 | H35 | 1.011811 |
| N11 | C23 | 1.330169 |
| N11 | C21 | 1.322520 |
| N12 | C24 | 1.325593 |
| N12 | C21 | 1.318666 |
| C13 | C14 | 1.396961 |
| C13 | C15 | 1.377901 |
| C14 | C16 | 1.389642 |
| C15 | C17 | 1.389484 |
| C15 | H28 | 1.081483 |
| C16 | C18 | 1.389788 |
| C16 | H29 | 1.081848 |
| C17 | C18 | 1.385533 |
| C17 | H30 | 1.081299 |
| C18 | H31 | 1.082057 |
| C19 | C22 | 1.507895 |
| C19 | H32 | 1.094668 |
| C19 | H33 | 1.094349 |
| C22 | H37 | 1.090424 |
| C22 | H36 | 1.089992 |
| C22 | H38 | 1.089960 |
| C23 | C25 | 1.384461 |
| C24 | C25 | 1.390320 |
| C25 | H39 | 1.080277 |
| C26 | H40 | 1.090685 |
| C26 | H42 | 1.090629 |
| C26 | H41 | 1.086764 |
| C27 | H43 | 1.090155 |
| C27 | H45 | 1.090098 |
| C27 | H44 | 1.086881 |
Solvation input
| CPCM Dielectric | -0.03561117Eh |
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 | -1726.39373578 | Eh |
| Nuclear Repulsion | 2804.02945807 | Eh |
| Electronic Energy | -4530.42319385 | Eh |
| One Electron Energy | -7941.62702502 | Eh |
| Two Electron Energy | 3411.20383117 | Eh |
| Potential Energy | -3446.50931577 | Eh |
| Kinetic Energy | 1720.11557999 | Eh |
| Virial Ratio | 2.00364985 | |
| Dispersion correction | -0.022734880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.91128 | -7.12021 | -1.20893 |
| y | 2.58323 | -2.22293 | 0.36029 |
| z | -7.18735 | 7.81386 | 0.62652 |
| μ [Debye] | 3.58010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39373578 | Eh |
| Final Single Point Energy | -1726.41647066 | |
| CPCM Dielectric | -0.03561117 | Eh |
| Nuclear Repulsion | 2804.02945807 | Eh |
| Dispersion correction | -0.022734880 | Eh |
Report data
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