GENERAL INFO
| Title: | pyrazosulfuron_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426499 |
| 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 | 1.766374 |
| S1 | N10 | 1.654662 |
| S1 | O3 | 1.443855 |
| S1 | O2 | 1.443581 |
| O4 | C21 | 1.438695 |
| O4 | C19 | 1.321241 |
| O5 | C19 | 1.206382 |
| O6 | C20 | 1.212029 |
| O7 | C27 | 1.425969 |
| O7 | C24 | 1.318992 |
| O8 | C28 | 1.425196 |
| O8 | C25 | 1.319990 |
| N9 | C18 | 1.453043 |
| N9 | C15 | 1.344929 |
| N9 | N11 | 1.324987 |
| N10 | C20 | 1.373035 |
| N10 | H30 | 1.030352 |
| N11 | C17 | 1.315326 |
| N12 | C22 | 1.380098 |
| N12 | C20 | 1.371476 |
| N12 | H46 | 1.011879 |
| N13 | C24 | 1.329749 |
| N13 | C22 | 1.320992 |
| N14 | C25 | 1.325233 |
| N14 | C22 | 1.319168 |
| C15 | C16 | 1.389171 |
| C16 | C19 | 1.464855 |
| C16 | C17 | 1.399605 |
| C17 | H29 | 1.078361 |
| C18 | H33 | 1.086017 |
| C18 | H31 | 1.085454 |
| C18 | H32 | 1.084590 |
| C21 | C23 | 1.506335 |
| C21 | H34 | 1.091885 |
| C21 | H35 | 1.091804 |
| C23 | H36 | 1.090393 |
| C23 | H37 | 1.090287 |
| C23 | H38 | 1.090147 |
| C24 | C26 | 1.385280 |
| C25 | C26 | 1.389876 |
| C26 | H39 | 1.080298 |
| C27 | H41 | 1.090544 |
| C27 | H40 | 1.089792 |
| C27 | H42 | 1.086842 |
| C28 | H44 | 1.090152 |
| C28 | H45 | 1.090091 |
| C28 | H43 | 1.086870 |
Solvation input
| CPCM Dielectric | -0.03557745Eh |
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 | -1797.80300098 | Eh |
| Nuclear Repulsion | 3098.16625044 | Eh |
| Electronic Energy | -4895.96925142 | Eh |
| One Electron Energy | -8625.48591797 | Eh |
| Two Electron Energy | 3729.51666655 | Eh |
| Potential Energy | -3589.17668079 | Eh |
| Kinetic Energy | 1791.37367981 | Eh |
| Virial Ratio | 2.00358905 | |
| Dispersion correction | -0.025616200 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.76141 | 4.75370 | -2.00771 |
| y | 13.11710 | -11.84980 | 1.26730 |
| z | 11.40298 | -9.56634 | 1.83663 |
| μ [Debye] | 7.62969 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80300098 | Eh |
| Final Single Point Energy | -1797.82861717 | |
| CPCM Dielectric | -0.03557745 | Eh |
| Nuclear Repulsion | 3098.16625044 | Eh |
| Dispersion correction | -0.025616200 | Eh |
Report data
This HTML file
