GENERAL INFO
| Title: | pyrazosulfuron_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426521 |
| 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 | 1.764482 |
| S1 | N10 | 1.653310 |
| S1 | O2 | 1.443521 |
| S1 | O3 | 1.443340 |
| O4 | C21 | 1.438313 |
| O4 | C19 | 1.322680 |
| O5 | C19 | 1.205697 |
| O6 | C20 | 1.212361 |
| O7 | C27 | 1.426249 |
| O7 | C24 | 1.318886 |
| O8 | C28 | 1.424733 |
| O8 | C25 | 1.320161 |
| N9 | C18 | 1.452135 |
| N9 | C15 | 1.345560 |
| N9 | N11 | 1.324461 |
| N10 | C20 | 1.370380 |
| N10 | H30 | 1.029970 |
| N11 | C17 | 1.315909 |
| N12 | C22 | 1.379290 |
| N12 | C20 | 1.372084 |
| N12 | H46 | 1.011819 |
| N13 | C24 | 1.329800 |
| N13 | C22 | 1.321429 |
| N14 | C25 | 1.325370 |
| N14 | C22 | 1.319482 |
| C15 | C16 | 1.388211 |
| C16 | C19 | 1.465314 |
| C16 | C17 | 1.399162 |
| C17 | H29 | 1.078482 |
| C18 | H32 | 1.086543 |
| C18 | H31 | 1.084926 |
| C18 | H33 | 1.084644 |
| C21 | C23 | 1.510720 |
| C21 | H35 | 1.091131 |
| C21 | H34 | 1.088741 |
| C23 | H36 | 1.091021 |
| C23 | H37 | 1.090551 |
| C23 | H38 | 1.089566 |
| C24 | C26 | 1.385160 |
| C25 | C26 | 1.390007 |
| C26 | H39 | 1.080345 |
| C27 | H41 | 1.090877 |
| C27 | H42 | 1.089777 |
| C27 | H40 | 1.086974 |
| C28 | H43 | 1.090246 |
| C28 | H45 | 1.090168 |
| C28 | H44 | 1.086940 |
Solvation input
| CPCM Dielectric | -0.03444831Eh |
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 | -1797.80306173 | Eh |
| Nuclear Repulsion | 3084.55588686 | Eh |
| Electronic Energy | -4882.35894859 | Eh |
| One Electron Energy | -8598.34221274 | Eh |
| Two Electron Energy | 3715.98326415 | Eh |
| Potential Energy | -3589.17606284 | Eh |
| Kinetic Energy | 1791.37300111 | Eh |
| Virial Ratio | 2.00358946 | |
| Dispersion correction | -0.025499157 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.36954 | 5.64092 | -1.72862 |
| y | 12.66175 | -11.19221 | 1.46954 |
| z | -8.78472 | 7.15757 | -1.62715 |
| μ [Debye] | 7.09671 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80306173 | Eh |
| Final Single Point Energy | -1797.82856089 | |
| CPCM Dielectric | -0.03444831 | Eh |
| Nuclear Repulsion | 3084.55588686 | Eh |
| Dispersion correction | -0.025499157 | Eh |
Report data
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