GENERAL INFO
| Title: | pyrazosulfuron_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426484 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H18N6O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.768245 |
| S1 | N10 | 1.656193 |
| S1 | O2 | 1.443223 |
| S1 | O3 | 1.443203 |
| O4 | C21 | 1.438960 |
| O4 | C19 | 1.320945 |
| O5 | C19 | 1.206575 |
| O6 | C20 | 1.211728 |
| O7 | C27 | 1.426036 |
| O7 | C24 | 1.318402 |
| O8 | C28 | 1.424926 |
| O8 | C25 | 1.319648 |
| N9 | C18 | 1.452374 |
| N9 | C15 | 1.344302 |
| N9 | N11 | 1.324985 |
| N10 | C20 | 1.374599 |
| N10 | H30 | 1.031190 |
| N11 | C17 | 1.315310 |
| N12 | C22 | 1.380399 |
| N12 | C20 | 1.372227 |
| N12 | H46 | 1.012126 |
| N13 | C24 | 1.330184 |
| N13 | C22 | 1.321031 |
| N14 | C25 | 1.325954 |
| N14 | C22 | 1.319222 |
| C15 | C16 | 1.389066 |
| C16 | C19 | 1.464946 |
| C16 | C17 | 1.399513 |
| C17 | H29 | 1.078387 |
| C18 | H33 | 1.086930 |
| C18 | H32 | 1.085844 |
| C18 | H31 | 1.084696 |
| C21 | C23 | 1.506268 |
| C21 | H34 | 1.092374 |
| C21 | H35 | 1.091860 |
| C23 | H37 | 1.090877 |
| C23 | H38 | 1.090801 |
| C23 | H36 | 1.090453 |
| C24 | C26 | 1.385648 |
| C25 | C26 | 1.390003 |
| C26 | H39 | 1.080692 |
| C27 | H41 | 1.090694 |
| C27 | H40 | 1.089684 |
| C27 | H42 | 1.086793 |
| C28 | H43 | 1.090396 |
| C28 | H44 | 1.090278 |
| C28 | H45 | 1.087108 |
Solvation input
| CPCM Dielectric | -0.03712010Eh |
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 | -1797.80117751 | Eh |
| Nuclear Repulsion | 3135.11023565 | Eh |
| Electronic Energy | -4932.91141316 | Eh |
| One Electron Energy | -8699.16251954 | Eh |
| Two Electron Energy | 3766.25110638 | Eh |
| Potential Energy | -3589.16889379 | Eh |
| Kinetic Energy | 1791.36771628 | Eh |
| Virial Ratio | 2.00359137 | |
| Dispersion correction | -0.026816301 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.30741 | 7.11484 | -2.19257 |
| y | 11.46614 | -10.25609 | 1.21005 |
| z | 12.45892 | -10.51968 | 1.93924 |
| μ [Debye] | 8.05082 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80117751 | Eh |
| Final Single Point Energy | -1797.82799381 | |
| CPCM Dielectric | -0.0371201 | Eh |
| Nuclear Repulsion | 3135.11023565 | Eh |
| Dispersion correction | -0.026816301 | Eh |
Report data
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