GENERAL INFO
| Title: | pyrazosulfuron_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426520 |
| 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 | 1.761942 |
| S1 | N10 | 1.652055 |
| S1 | O2 | 1.444570 |
| S1 | O3 | 1.443849 |
| O4 | C21 | 1.439162 |
| O4 | C19 | 1.321115 |
| O5 | C19 | 1.205590 |
| O6 | C20 | 1.212523 |
| O7 | C27 | 1.424926 |
| O7 | C24 | 1.319972 |
| O8 | C28 | 1.426443 |
| O8 | C25 | 1.318755 |
| N9 | C18 | 1.452619 |
| N9 | C15 | 1.345958 |
| N9 | N11 | 1.323588 |
| N10 | C20 | 1.369514 |
| N10 | H30 | 1.031060 |
| N11 | C17 | 1.316857 |
| N12 | C22 | 1.379129 |
| N12 | C20 | 1.372208 |
| N12 | H46 | 1.011631 |
| N13 | C24 | 1.325275 |
| N13 | C22 | 1.319181 |
| N14 | C25 | 1.329581 |
| N14 | C22 | 1.321406 |
| C15 | C16 | 1.386808 |
| C16 | C19 | 1.466535 |
| C16 | C17 | 1.398510 |
| C17 | H29 | 1.078359 |
| C18 | H31 | 1.086473 |
| C18 | H32 | 1.084651 |
| C18 | H33 | 1.084452 |
| C21 | C23 | 1.510053 |
| C21 | H34 | 1.090968 |
| C21 | H35 | 1.088344 |
| C23 | H36 | 1.090418 |
| C23 | H37 | 1.090377 |
| C23 | H38 | 1.088731 |
| C24 | C26 | 1.390043 |
| C25 | C26 | 1.385021 |
| C26 | H39 | 1.080066 |
| C27 | H42 | 1.090112 |
| C27 | H41 | 1.089992 |
| C27 | H40 | 1.086859 |
| C28 | H43 | 1.090472 |
| C28 | H44 | 1.089279 |
| C28 | H45 | 1.086720 |
Solvation input
| CPCM Dielectric | -0.03413405Eh |
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 | -1797.80308899 | Eh |
| Nuclear Repulsion | 3075.41282693 | Eh |
| Electronic Energy | -4873.21591592 | Eh |
| One Electron Energy | -8580.15845095 | Eh |
| Two Electron Energy | 3706.94253503 | Eh |
| Potential Energy | -3589.19031281 | Eh |
| Kinetic Energy | 1791.38722382 | Eh |
| Virial Ratio | 2.00358151 | |
| Dispersion correction | -0.025542618 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.72265 | 3.42630 | -1.29635 |
| y | 13.06408 | -10.94488 | 2.11920 |
| z | 4.61709 | -5.30396 | -0.68687 |
| μ [Debye] | 6.55140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80308899 | Eh |
| Final Single Point Energy | -1797.82863161 | |
| CPCM Dielectric | -0.03413405 | Eh |
| Nuclear Repulsion | 3075.41282693 | Eh |
| Dispersion correction | -0.025542618 | Eh |
Report data
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