GENERAL INFO
| Title: | pyrazosulfuron_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426503 |
| 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 | 1.766806 |
| S1 | N10 | 1.653475 |
| S1 | O2 | 1.443504 |
| S1 | O3 | 1.443319 |
| O4 | C21 | 1.438300 |
| O4 | C19 | 1.321234 |
| O5 | C19 | 1.206451 |
| O6 | C20 | 1.212145 |
| O7 | C27 | 1.426188 |
| O7 | C24 | 1.318840 |
| O8 | C28 | 1.424999 |
| O8 | C25 | 1.320179 |
| N9 | C18 | 1.452461 |
| N9 | C15 | 1.345068 |
| N9 | N11 | 1.324900 |
| N10 | C20 | 1.372170 |
| N10 | H30 | 1.030158 |
| N11 | C17 | 1.315271 |
| N12 | C22 | 1.379949 |
| N12 | C20 | 1.371658 |
| N12 | H46 | 1.011705 |
| N13 | C24 | 1.329610 |
| N13 | C22 | 1.321003 |
| N14 | C25 | 1.325268 |
| N14 | C22 | 1.319252 |
| C15 | C16 | 1.389054 |
| C16 | C19 | 1.464639 |
| C16 | C17 | 1.399580 |
| C17 | H29 | 1.078391 |
| C18 | H33 | 1.086031 |
| C18 | H32 | 1.085566 |
| C18 | H31 | 1.084617 |
| C21 | C23 | 1.506527 |
| C21 | H35 | 1.091861 |
| C21 | H34 | 1.091832 |
| C23 | H36 | 1.090327 |
| C23 | H38 | 1.090288 |
| C23 | H37 | 1.090091 |
| C24 | C26 | 1.385309 |
| C25 | C26 | 1.389851 |
| C26 | H39 | 1.080246 |
| C27 | H41 | 1.090583 |
| C27 | H42 | 1.089585 |
| C27 | H40 | 1.086906 |
| C28 | H45 | 1.090179 |
| C28 | H43 | 1.090088 |
| C28 | H44 | 1.086889 |
Solvation input
| CPCM Dielectric | -0.03564595Eh |
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 | -1797.80370117 | Eh |
| Nuclear Repulsion | 3087.51022516 | Eh |
| Electronic Energy | -4885.31392634 | Eh |
| One Electron Energy | -8604.19662003 | Eh |
| Two Electron Energy | 3718.88269370 | Eh |
| Potential Energy | -3589.17885084 | Eh |
| Kinetic Energy | 1791.37514966 | Eh |
| Virial Ratio | 2.00358861 | |
| Dispersion correction | -0.025383289 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.59037 | 3.76678 | -1.82359 |
| y | 15.68217 | -13.97310 | 1.70907 |
| z | -7.78549 | 6.25107 | -1.53443 |
| μ [Debye] | 7.45439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80370117 | Eh |
| Final Single Point Energy | -1797.82908446 | |
| CPCM Dielectric | -0.03564595 | Eh |
| Nuclear Repulsion | 3087.51022516 | Eh |
| Dispersion correction | -0.025383289 | Eh |
Report data
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