GENERAL INFO
| Title: | pyrazosulfuron_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426533 |
| 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 | 1.762722 |
| S1 | N10 | 1.652181 |
| S1 | O3 | 1.444359 |
| S1 | O2 | 1.443511 |
| O4 | C21 | 1.438897 |
| O4 | C19 | 1.321615 |
| O5 | C19 | 1.205732 |
| O6 | C20 | 1.212467 |
| O7 | C27 | 1.426244 |
| O7 | C24 | 1.318937 |
| O8 | C28 | 1.424862 |
| O8 | C25 | 1.320117 |
| N9 | C18 | 1.452256 |
| N9 | C15 | 1.345959 |
| N9 | N11 | 1.323741 |
| N10 | C20 | 1.369962 |
| N10 | H30 | 1.030276 |
| N11 | C17 | 1.316727 |
| N12 | C22 | 1.379338 |
| N12 | C20 | 1.371672 |
| N12 | H46 | 1.011772 |
| N13 | C24 | 1.329833 |
| N13 | C22 | 1.321610 |
| N14 | C25 | 1.325284 |
| N14 | C22 | 1.319343 |
| C15 | C16 | 1.387061 |
| C16 | C19 | 1.466422 |
| C16 | C17 | 1.398611 |
| C17 | H29 | 1.078488 |
| C18 | H31 | 1.086658 |
| C18 | H33 | 1.084701 |
| C18 | H32 | 1.084623 |
| C21 | C23 | 1.511194 |
| C21 | H35 | 1.091057 |
| C21 | H34 | 1.088656 |
| C23 | H37 | 1.090791 |
| C23 | H38 | 1.090400 |
| C23 | H36 | 1.089546 |
| C24 | C26 | 1.385135 |
| C25 | C26 | 1.389978 |
| C26 | H39 | 1.080278 |
| C27 | H40 | 1.090723 |
| C27 | H42 | 1.089694 |
| C27 | H41 | 1.087002 |
| C28 | H43 | 1.090233 |
| C28 | H44 | 1.090160 |
| C28 | H45 | 1.086983 |
Solvation input
| CPCM Dielectric | -0.03423311Eh |
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 | -1797.80323202 | Eh |
| Nuclear Repulsion | 3075.07225316 | Eh |
| Electronic Energy | -4872.87548518 | Eh |
| One Electron Energy | -8579.47897357 | Eh |
| Two Electron Energy | 3706.60348839 | Eh |
| Potential Energy | -3589.17744342 | Eh |
| Kinetic Energy | 1791.37421141 | Eh |
| Virial Ratio | 2.00358888 | |
| Dispersion correction | -0.025507935 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.73610 | 3.00221 | -1.73389 |
| y | 13.05180 | -11.86592 | 1.18588 |
| z | 4.96703 | -3.46666 | 1.50037 |
| μ [Debye] | 6.56147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80323202 | Eh |
| Final Single Point Energy | -1797.82873995 | |
| CPCM Dielectric | -0.03423311 | Eh |
| Nuclear Repulsion | 3075.07225316 | Eh |
| Dispersion correction | -0.025507935 | Eh |
Report data
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