GENERAL INFO
| Title: | pyrazosulfuron_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426519 |
| 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 | 1.765455 |
| S1 | N10 | 1.653366 |
| S1 | O3 | 1.443758 |
| S1 | O2 | 1.442518 |
| O4 | C21 | 1.438291 |
| O4 | C19 | 1.321133 |
| O5 | C19 | 1.206503 |
| O6 | C20 | 1.212243 |
| O7 | C27 | 1.426187 |
| O7 | C24 | 1.318845 |
| O8 | C28 | 1.424662 |
| O8 | C25 | 1.320087 |
| N9 | C18 | 1.451632 |
| N9 | C15 | 1.345489 |
| N9 | N11 | 1.324412 |
| N10 | C20 | 1.370505 |
| N10 | H30 | 1.030347 |
| N11 | C17 | 1.315774 |
| N12 | C22 | 1.379791 |
| N12 | C20 | 1.372351 |
| N12 | H46 | 1.011849 |
| N13 | C24 | 1.329734 |
| N13 | C22 | 1.321420 |
| N14 | C25 | 1.325452 |
| N14 | C22 | 1.319368 |
| C15 | C16 | 1.388090 |
| C16 | C19 | 1.464557 |
| C16 | C17 | 1.399217 |
| C17 | H29 | 1.078444 |
| C18 | H32 | 1.086621 |
| C18 | H33 | 1.085012 |
| C18 | H31 | 1.084642 |
| C21 | C23 | 1.506806 |
| C21 | H34 | 1.092004 |
| C21 | H35 | 1.091749 |
| C23 | H38 | 1.090370 |
| C23 | H36 | 1.090344 |
| C23 | H37 | 1.090055 |
| C24 | C26 | 1.385097 |
| C25 | C26 | 1.389847 |
| C26 | H39 | 1.080250 |
| C27 | H41 | 1.090686 |
| C27 | H40 | 1.089513 |
| C27 | H42 | 1.086870 |
| C28 | H44 | 1.090180 |
| C28 | H45 | 1.090111 |
| C28 | H43 | 1.086916 |
Solvation input
| CPCM Dielectric | -0.03534304Eh |
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 | -1797.80463507 | Eh |
| Nuclear Repulsion | 3069.76579532 | Eh |
| Electronic Energy | -4867.57043038 | Eh |
| One Electron Energy | -8568.81800165 | Eh |
| Two Electron Energy | 3701.24757127 | Eh |
| Potential Energy | -3589.18280794 | Eh |
| Kinetic Energy | 1791.37817288 | Eh |
| Virial Ratio | 2.00358744 | |
| Dispersion correction | -0.025084871 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.62483 | 2.82320 | -1.80163 |
| y | 13.66316 | -12.41354 | 1.24963 |
| z | 9.97079 | -8.28088 | 1.68991 |
| μ [Debye] | 7.03634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80463507 | Eh |
| Final Single Point Energy | -1797.82971994 | |
| CPCM Dielectric | -0.03534304 | Eh |
| Nuclear Repulsion | 3069.76579532 | Eh |
| Dispersion correction | -0.025084871 | Eh |
Report data
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