GENERAL INFO
| Title: | pyrazosulfuron_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426540 |
| 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 | 1.765365 |
| S1 | N10 | 1.653412 |
| S1 | O2 | 1.444139 |
| S1 | O3 | 1.443435 |
| O4 | C21 | 1.438880 |
| O4 | C19 | 1.322456 |
| O5 | C19 | 1.205670 |
| O6 | C20 | 1.212472 |
| O7 | C27 | 1.426336 |
| O7 | C24 | 1.318853 |
| O8 | C28 | 1.424935 |
| O8 | C25 | 1.320160 |
| N9 | C18 | 1.452927 |
| N9 | C15 | 1.345384 |
| N9 | N11 | 1.324510 |
| N10 | C20 | 1.371449 |
| N10 | H30 | 1.031181 |
| N11 | C17 | 1.315950 |
| N12 | C22 | 1.380086 |
| N12 | C20 | 1.372128 |
| N12 | H46 | 1.011971 |
| N13 | C24 | 1.329221 |
| N13 | C22 | 1.320991 |
| N14 | C25 | 1.325190 |
| N14 | C22 | 1.319209 |
| C15 | C16 | 1.388496 |
| C16 | C19 | 1.465480 |
| C16 | C17 | 1.399231 |
| C17 | H29 | 1.078319 |
| C18 | H33 | 1.086334 |
| C18 | H32 | 1.085271 |
| C18 | H31 | 1.084661 |
| C21 | C23 | 1.510614 |
| C21 | H34 | 1.091359 |
| C21 | H35 | 1.088777 |
| C23 | H37 | 1.090846 |
| C23 | H36 | 1.090413 |
| C23 | H38 | 1.089066 |
| C24 | C26 | 1.385161 |
| C25 | C26 | 1.389942 |
| C26 | H39 | 1.080041 |
| C27 | H41 | 1.090157 |
| C27 | H42 | 1.089062 |
| C27 | H40 | 1.086689 |
| C28 | H45 | 1.090097 |
| C28 | H44 | 1.090029 |
| C28 | H43 | 1.086839 |
Solvation input
| CPCM Dielectric | -0.03406925Eh |
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 | -1797.80219631 | Eh |
| Nuclear Repulsion | 3103.45448366 | Eh |
| Electronic Energy | -4901.25667997 | Eh |
| One Electron Energy | -8636.14321686 | Eh |
| Two Electron Energy | 3734.88653689 | Eh |
| Potential Energy | -3589.18428670 | Eh |
| Kinetic Energy | 1791.38209039 | Eh |
| Virial Ratio | 2.00358388 | |
| Dispersion correction | -0.026020924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.80359 | 3.95953 | -1.84405 |
| y | 13.41263 | -12.16097 | 1.25166 |
| z | -6.83282 | 5.03939 | -1.79343 |
| μ [Debye] | 7.27130 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80219631 | Eh |
| Final Single Point Energy | -1797.82821724 | |
| CPCM Dielectric | -0.03406925 | Eh |
| Nuclear Repulsion | 3103.45448366 | Eh |
| Dispersion correction | -0.026020924 | Eh |
Report data
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