GENERAL INFO
| Title: | pyrazosulfuron_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426539 |
| 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 | 1.767544 |
| S1 | N10 | 1.655165 |
| S1 | O3 | 1.443692 |
| S1 | O2 | 1.442918 |
| O4 | C21 | 1.437632 |
| O4 | C19 | 1.322501 |
| O5 | C19 | 1.206111 |
| O6 | C20 | 1.212475 |
| O7 | C27 | 1.426089 |
| O7 | C24 | 1.318957 |
| O8 | C28 | 1.424571 |
| O8 | C25 | 1.320391 |
| N9 | C18 | 1.451709 |
| N9 | C15 | 1.345219 |
| N9 | N11 | 1.324887 |
| N10 | C20 | 1.370850 |
| N10 | H30 | 1.029800 |
| N11 | C17 | 1.315442 |
| N12 | C22 | 1.380116 |
| N12 | C20 | 1.372150 |
| N12 | H46 | 1.011752 |
| N13 | C24 | 1.329588 |
| N13 | C22 | 1.321242 |
| N14 | C25 | 1.325270 |
| N14 | C22 | 1.319566 |
| C15 | C16 | 1.388559 |
| C16 | C19 | 1.464363 |
| C16 | C17 | 1.399566 |
| C17 | H29 | 1.078375 |
| C18 | H32 | 1.086329 |
| C18 | H33 | 1.085347 |
| C18 | H31 | 1.084702 |
| C21 | C23 | 1.510890 |
| C21 | H35 | 1.091052 |
| C21 | H34 | 1.088653 |
| C23 | H38 | 1.090686 |
| C23 | H36 | 1.090242 |
| C23 | H37 | 1.089396 |
| C24 | C26 | 1.385241 |
| C25 | C26 | 1.389674 |
| C26 | H39 | 1.080256 |
| C27 | H42 | 1.090563 |
| C27 | H41 | 1.089582 |
| C27 | H40 | 1.086918 |
| C28 | H43 | 1.090199 |
| C28 | H45 | 1.090066 |
| C28 | H44 | 1.086926 |
Solvation input
| CPCM Dielectric | -0.03465017Eh |
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 | -1797.80285210 | Eh |
| Nuclear Repulsion | 3094.21650498 | Eh |
| Electronic Energy | -4892.01935708 | Eh |
| One Electron Energy | -8617.69302511 | Eh |
| Two Electron Energy | 3725.67366803 | Eh |
| Potential Energy | -3589.17819978 | Eh |
| Kinetic Energy | 1791.37534768 | Eh |
| Virial Ratio | 2.00358803 | |
| Dispersion correction | -0.025741137 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.82357 | 3.96802 | -1.85555 |
| y | 13.38873 | -12.14603 | 1.24269 |
| z | 6.85146 | -5.13219 | 1.71927 |
| μ [Debye] | 7.16374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.8028521 | Eh |
| Final Single Point Energy | -1797.82859324 | |
| CPCM Dielectric | -0.03465017 | Eh |
| Nuclear Repulsion | 3094.21650498 | Eh |
| Dispersion correction | -0.025741137 | Eh |
Report data
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