GENERAL INFO
| Title: | pyrazosulfuron_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426536 |
| 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 | 1.767328 |
| S1 | N10 | 1.653599 |
| S1 | O2 | 1.443656 |
| S1 | O3 | 1.443216 |
| O4 | C21 | 1.438001 |
| O4 | C19 | 1.322528 |
| O5 | C19 | 1.205935 |
| O6 | C20 | 1.212222 |
| O7 | C27 | 1.426354 |
| O7 | C24 | 1.318818 |
| O8 | C28 | 1.424879 |
| O8 | C25 | 1.320386 |
| N9 | C18 | 1.452001 |
| N9 | C15 | 1.345215 |
| N9 | N11 | 1.324938 |
| N10 | C20 | 1.372170 |
| N10 | H30 | 1.030213 |
| N11 | C17 | 1.315443 |
| N12 | C22 | 1.380309 |
| N12 | C20 | 1.371643 |
| N12 | H46 | 1.011766 |
| N13 | C24 | 1.329782 |
| N13 | C22 | 1.321165 |
| N14 | C25 | 1.325334 |
| N14 | C22 | 1.319278 |
| C15 | C16 | 1.388842 |
| C16 | C19 | 1.464602 |
| C16 | C17 | 1.399462 |
| C17 | H29 | 1.078360 |
| C18 | H33 | 1.086392 |
| C18 | H32 | 1.085325 |
| C18 | H31 | 1.084706 |
| C21 | C23 | 1.510667 |
| C21 | H34 | 1.091053 |
| C21 | H35 | 1.088631 |
| C23 | H36 | 1.090849 |
| C23 | H38 | 1.090299 |
| C23 | H37 | 1.089409 |
| C24 | C26 | 1.385504 |
| C25 | C26 | 1.389596 |
| C26 | H39 | 1.080291 |
| C27 | H40 | 1.090521 |
| C27 | H41 | 1.089552 |
| C27 | H42 | 1.086933 |
| C28 | H43 | 1.090337 |
| C28 | H44 | 1.090087 |
| C28 | H45 | 1.086927 |
Solvation input
| CPCM Dielectric | -0.03455052Eh |
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 | -1797.80248565 | Eh |
| Nuclear Repulsion | 3099.78214307 | Eh |
| Electronic Energy | -4897.58462872 | Eh |
| One Electron Energy | -8628.77554297 | Eh |
| Two Electron Energy | 3731.19091425 | Eh |
| Potential Energy | -3589.17741351 | Eh |
| Kinetic Energy | 1791.37492786 | Eh |
| Virial Ratio | 2.00358806 | |
| Dispersion correction | -0.025861291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.76756 | 3.94625 | -1.82131 |
| y | 13.76816 | -12.43035 | 1.33781 |
| z | -6.73586 | 4.96161 | -1.77425 |
| μ [Debye] | 7.30291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80248565 | Eh |
| Final Single Point Energy | -1797.82834694 | |
| CPCM Dielectric | -0.03455052 | Eh |
| Nuclear Repulsion | 3099.78214307 | Eh |
| Dispersion correction | -0.025861291 | Eh |
Report data
This HTML file
