GENERAL INFO
| Title: | pyrazosulfuron_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426552 |
| 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 | 1.764194 |
| S1 | N10 | 1.656837 |
| S1 | O3 | 1.444005 |
| S1 | O2 | 1.443644 |
| O4 | C21 | 1.438099 |
| O4 | C19 | 1.316804 |
| O5 | C19 | 1.207330 |
| O6 | C20 | 1.212718 |
| O7 | C27 | 1.421082 |
| O7 | C24 | 1.321093 |
| O8 | C28 | 1.425669 |
| O8 | C25 | 1.318182 |
| N9 | C18 | 1.452826 |
| N9 | C15 | 1.347615 |
| N9 | N11 | 1.323867 |
| N10 | C20 | 1.369908 |
| N10 | H30 | 1.029412 |
| N11 | C17 | 1.315380 |
| N12 | C22 | 1.377961 |
| N12 | C20 | 1.371192 |
| N12 | H46 | 1.011591 |
| N13 | C24 | 1.335537 |
| N13 | C22 | 1.315764 |
| N14 | C22 | 1.325081 |
| N14 | C25 | 1.319274 |
| C15 | C16 | 1.388612 |
| C16 | C19 | 1.467276 |
| C16 | C17 | 1.398167 |
| C17 | H29 | 1.078515 |
| C18 | H32 | 1.086313 |
| C18 | H33 | 1.084757 |
| C18 | H31 | 1.084574 |
| C21 | C23 | 1.510250 |
| C21 | H34 | 1.090823 |
| C21 | H35 | 1.087897 |
| C23 | H38 | 1.090634 |
| C23 | H36 | 1.089659 |
| C23 | H37 | 1.089495 |
| C24 | C26 | 1.382038 |
| C25 | C26 | 1.397036 |
| C26 | H39 | 1.079321 |
| C27 | H42 | 1.091649 |
| C27 | H41 | 1.091635 |
| C27 | H40 | 1.086577 |
| C28 | H44 | 1.090016 |
| C28 | H43 | 1.089959 |
| C28 | H45 | 1.086693 |
Solvation input
| CPCM Dielectric | -0.04083588Eh |
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 | -1797.80124192 | Eh |
| Nuclear Repulsion | 3087.26975206 | Eh |
| Electronic Energy | -4885.07099398 | Eh |
| One Electron Energy | -8603.29665157 | Eh |
| Two Electron Energy | 3718.22565759 | Eh |
| Potential Energy | -3589.16806481 | Eh |
| Kinetic Energy | 1791.36682289 | Eh |
| Virial Ratio | 2.00359190 | |
| Dispersion correction | -0.026040513 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.42846 | 10.74506 | -4.68339 |
| y | 11.87819 | -11.06860 | 0.80958 |
| z | 0.56541 | -0.36322 | 0.20219 |
| μ [Debye] | 12.09172 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80124192 | Eh |
| Final Single Point Energy | -1797.82728243 | |
| CPCM Dielectric | -0.04083588 | Eh |
| Nuclear Repulsion | 3087.26975206 | Eh |
| Dispersion correction | -0.026040513 | Eh |
Report data
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