GENERAL INFO
| Title: | ethoxisulfuron_CONF1283_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427729 |
| 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 | 1.644253 |
| S1 | O2 | 1.609259 |
| S1 | O5 | 1.437941 |
| S1 | O4 | 1.436500 |
| O2 | C13 | 1.390367 |
| O3 | C19 | 1.422508 |
| O3 | C14 | 1.338063 |
| O6 | C26 | 1.425226 |
| O6 | C23 | 1.319294 |
| O7 | C27 | 1.425522 |
| O7 | C24 | 1.318750 |
| O8 | C20 | 1.206982 |
| N9 | C20 | 1.376022 |
| N9 | H34 | 1.033814 |
| N10 | C21 | 1.379037 |
| N10 | C20 | 1.377291 |
| N10 | H35 | 1.011765 |
| N11 | C23 | 1.325890 |
| N11 | C21 | 1.318591 |
| N12 | C24 | 1.330179 |
| N12 | C21 | 1.322758 |
| C13 | C14 | 1.397601 |
| C13 | C15 | 1.377638 |
| C14 | C16 | 1.390874 |
| C15 | C17 | 1.389187 |
| C15 | H28 | 1.082048 |
| C16 | C18 | 1.389841 |
| C16 | H29 | 1.081306 |
| C17 | C18 | 1.384545 |
| C17 | H30 | 1.081151 |
| C18 | H31 | 1.082078 |
| C19 | C22 | 1.507372 |
| C19 | H32 | 1.094790 |
| C19 | H33 | 1.094712 |
| C22 | H38 | 1.090023 |
| C22 | H37 | 1.089670 |
| C22 | H36 | 1.089601 |
| C23 | C25 | 1.390461 |
| C24 | C25 | 1.384511 |
| C25 | H39 | 1.080164 |
| C26 | H40 | 1.089912 |
| C26 | H41 | 1.089850 |
| C26 | H42 | 1.086728 |
| C27 | H44 | 1.090651 |
| C27 | H45 | 1.090628 |
| C27 | H43 | 1.086744 |
Solvation input
| CPCM Dielectric | -0.03739723Eh |
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 | -1726.39353701 | Eh |
| Nuclear Repulsion | 2898.82907019 | Eh |
| Electronic Energy | -4625.22260720 | Eh |
| One Electron Energy | -8130.38637954 | Eh |
| Two Electron Energy | 3505.16377233 | Eh |
| Potential Energy | -3446.50528080 | Eh |
| Kinetic Energy | 1720.11174379 | Eh |
| Virial Ratio | 2.00365197 | |
| Dispersion correction | -0.025130369 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.71383 | 3.89535 | -1.81848 |
| y | -14.16828 | 12.40616 | -1.76212 |
| z | 11.90850 | -9.32661 | 2.58189 |
| μ [Debye] | 9.19207 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39353701 | Eh |
| Final Single Point Energy | -1726.41866738 | |
| CPCM Dielectric | -0.03739723 | Eh |
| Nuclear Repulsion | 2898.82907019 | Eh |
| Dispersion correction | -0.025130369 | Eh |
Report data
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