GENERAL INFO
| Title: | pyrazosulfuron_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426506 |
| 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 | 1.764092 |
| S1 | N10 | 1.653714 |
| S1 | O3 | 1.445159 |
| S1 | O2 | 1.443632 |
| O4 | C21 | 1.437779 |
| O4 | C19 | 1.317788 |
| O5 | C19 | 1.207229 |
| O6 | C20 | 1.212252 |
| O7 | C27 | 1.425301 |
| O7 | C24 | 1.318830 |
| O8 | C28 | 1.423986 |
| O8 | C25 | 1.320496 |
| N9 | C18 | 1.452601 |
| N9 | C15 | 1.347722 |
| N9 | N11 | 1.323387 |
| N10 | C20 | 1.368604 |
| N10 | H30 | 1.029383 |
| N11 | C17 | 1.315051 |
| N12 | C22 | 1.378802 |
| N12 | C20 | 1.372657 |
| N12 | H46 | 1.011849 |
| N13 | C24 | 1.325275 |
| N13 | C22 | 1.318767 |
| N14 | C25 | 1.330299 |
| N14 | C22 | 1.322835 |
| C15 | C16 | 1.388904 |
| C16 | C19 | 1.466694 |
| C16 | C17 | 1.398138 |
| C17 | H29 | 1.078576 |
| C18 | H31 | 1.086294 |
| C18 | H32 | 1.084987 |
| C18 | H33 | 1.084644 |
| C21 | C23 | 1.510467 |
| C21 | H34 | 1.090712 |
| C21 | H35 | 1.088613 |
| C23 | H37 | 1.090609 |
| C23 | H36 | 1.090526 |
| C23 | H38 | 1.089352 |
| C24 | C26 | 1.390809 |
| C25 | C26 | 1.383648 |
| C26 | H39 | 1.080196 |
| C27 | H42 | 1.090095 |
| C27 | H41 | 1.090001 |
| C27 | H40 | 1.086803 |
| C28 | H43 | 1.091380 |
| C28 | H44 | 1.090455 |
| C28 | H45 | 1.086597 |
Solvation input
| CPCM Dielectric | -0.03701774Eh |
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 | -1797.79975775 | Eh |
| Nuclear Repulsion | 3126.29444026 | Eh |
| Electronic Energy | -4924.09419802 | Eh |
| One Electron Energy | -8680.36307724 | Eh |
| Two Electron Energy | 3756.26887923 | Eh |
| Potential Energy | -3589.17891703 | Eh |
| Kinetic Energy | 1791.37915928 | Eh |
| Virial Ratio | 2.00358416 | |
| Dispersion correction | -0.028021743 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.56723 | 6.34818 | -3.21905 |
| y | 9.76336 | -9.46059 | 0.30277 |
| z | -0.23113 | 0.49510 | 0.26397 |
| μ [Debye] | 8.24562 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.79975775 | Eh |
| Final Single Point Energy | -1797.82777949 | |
| CPCM Dielectric | -0.03701774 | Eh |
| Nuclear Repulsion | 3126.29444026 | Eh |
| Dispersion correction | -0.028021743 | Eh |
Report data
This HTML file
