GENERAL INFO
| Title: | pyrazosulfuron_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426528 |
| 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 | 1.765935 |
| S1 | N10 | 1.653864 |
| S1 | O3 | 1.443503 |
| S1 | O2 | 1.442983 |
| O4 | C21 | 1.438192 |
| O4 | C19 | 1.322828 |
| O5 | C19 | 1.205846 |
| O6 | C20 | 1.212320 |
| O7 | C27 | 1.426167 |
| O7 | C24 | 1.318805 |
| O8 | C28 | 1.424782 |
| O8 | C25 | 1.320050 |
| N9 | C18 | 1.451907 |
| N9 | C15 | 1.345286 |
| N9 | N11 | 1.324732 |
| N10 | C20 | 1.371149 |
| N10 | H30 | 1.029857 |
| N11 | C17 | 1.315472 |
| N12 | C22 | 1.379691 |
| N12 | C20 | 1.371777 |
| N12 | H46 | 1.011832 |
| N13 | C24 | 1.329958 |
| N13 | C22 | 1.321316 |
| N14 | C25 | 1.325397 |
| N14 | C22 | 1.319486 |
| C15 | C16 | 1.388681 |
| C16 | C19 | 1.464693 |
| C16 | C17 | 1.399444 |
| C17 | H29 | 1.078386 |
| C18 | H33 | 1.086479 |
| C18 | H31 | 1.085219 |
| C18 | H32 | 1.084676 |
| C21 | C23 | 1.510899 |
| C21 | H34 | 1.091056 |
| C21 | H35 | 1.088627 |
| C23 | H36 | 1.090823 |
| C23 | H38 | 1.090538 |
| C23 | H37 | 1.089570 |
| C24 | C26 | 1.385288 |
| C25 | C26 | 1.389838 |
| C26 | H39 | 1.080314 |
| C27 | H40 | 1.090720 |
| C27 | H42 | 1.089455 |
| C27 | H41 | 1.086892 |
| C28 | H43 | 1.090224 |
| C28 | H44 | 1.090155 |
| C28 | H45 | 1.086957 |
Solvation input
| CPCM Dielectric | -0.03468483Eh |
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 | -1797.80287931 | Eh |
| Nuclear Repulsion | 3098.49080156 | Eh |
| Electronic Energy | -4896.29368087 | Eh |
| One Electron Energy | -8626.17433325 | Eh |
| Two Electron Energy | 3729.88065238 | Eh |
| Potential Energy | -3589.17944560 | Eh |
| Kinetic Energy | 1791.37656629 | Eh |
| Virial Ratio | 2.00358736 | |
| Dispersion correction | -0.025836721 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.91363 | 6.98205 | -1.93157 |
| y | 11.05412 | -9.80405 | 1.25007 |
| z | 10.10388 | -8.35464 | 1.74924 |
| μ [Debye] | 7.34641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80287931 | Eh |
| Final Single Point Energy | -1797.82871603 | |
| CPCM Dielectric | -0.03468483 | Eh |
| Nuclear Repulsion | 3098.49080156 | Eh |
| Dispersion correction | -0.025836721 | Eh |
Report data
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