GENERAL INFO
| Title: | pyrazosulfuron_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426500 |
| 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 | 1.766549 |
| S1 | N10 | 1.654041 |
| S1 | O2 | 1.443604 |
| S1 | O3 | 1.443488 |
| O4 | C21 | 1.438348 |
| O4 | C19 | 1.321269 |
| O5 | C19 | 1.206461 |
| O6 | C20 | 1.212167 |
| O7 | C27 | 1.426007 |
| O7 | C24 | 1.318777 |
| O8 | C28 | 1.424893 |
| O8 | C25 | 1.320179 |
| N9 | C18 | 1.452745 |
| N9 | C15 | 1.344911 |
| N9 | N11 | 1.325157 |
| N10 | C20 | 1.372467 |
| N10 | H30 | 1.030218 |
| N11 | C17 | 1.315183 |
| N12 | C22 | 1.379660 |
| N12 | C20 | 1.371668 |
| N12 | H46 | 1.011749 |
| N13 | C24 | 1.329618 |
| N13 | C22 | 1.320923 |
| N14 | C25 | 1.325285 |
| N14 | C22 | 1.319337 |
| C15 | C16 | 1.389095 |
| C16 | C19 | 1.464416 |
| C16 | C17 | 1.399497 |
| C17 | H29 | 1.078354 |
| C18 | H32 | 1.085980 |
| C18 | H31 | 1.085718 |
| C18 | H33 | 1.084543 |
| C21 | C23 | 1.506552 |
| C21 | H35 | 1.091863 |
| C21 | H34 | 1.091815 |
| C23 | H37 | 1.090324 |
| C23 | H36 | 1.090283 |
| C23 | H38 | 1.090119 |
| C24 | C26 | 1.385343 |
| C25 | C26 | 1.389926 |
| C26 | H39 | 1.080196 |
| C27 | H42 | 1.090669 |
| C27 | H40 | 1.089630 |
| C27 | H41 | 1.086847 |
| C28 | H45 | 1.090112 |
| C28 | H43 | 1.090096 |
| C28 | H44 | 1.086939 |
Solvation input
| CPCM Dielectric | -0.03579537Eh |
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 | -1797.80365659 | Eh |
| Nuclear Repulsion | 3090.69435216 | Eh |
| Electronic Energy | -4888.49800875 | Eh |
| One Electron Energy | -8610.54817357 | Eh |
| Two Electron Energy | 3722.05016482 | Eh |
| Potential Energy | -3589.17919500 | Eh |
| Kinetic Energy | 1791.37553842 | Eh |
| Virial Ratio | 2.00358837 | |
| Dispersion correction | -0.025461471 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.77085 | 3.94841 | -1.82244 |
| y | 15.87914 | -14.11251 | 1.76663 |
| z | -7.63250 | 6.11020 | -1.52229 |
| μ [Debye] | 7.52289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80365659 | Eh |
| Final Single Point Energy | -1797.82911806 | |
| CPCM Dielectric | -0.03579537 | Eh |
| Nuclear Repulsion | 3090.69435216 | Eh |
| Dispersion correction | -0.025461471 | Eh |
Report data
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