GENERAL INFO
| Title: | pyrazosulfuron_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426479 |
| 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 | 1.765100 |
| S1 | N10 | 1.654879 |
| S1 | O3 | 1.444277 |
| S1 | O2 | 1.443683 |
| O4 | C21 | 1.437664 |
| O4 | C19 | 1.316329 |
| O5 | C19 | 1.208311 |
| O6 | C20 | 1.211940 |
| O7 | C27 | 1.423638 |
| O7 | C24 | 1.319956 |
| O8 | C28 | 1.425289 |
| O8 | C25 | 1.318895 |
| N9 | C18 | 1.452970 |
| N9 | C15 | 1.348044 |
| N9 | N11 | 1.324109 |
| N10 | C20 | 1.370054 |
| N10 | H30 | 1.029011 |
| N11 | C17 | 1.314152 |
| N12 | C22 | 1.378146 |
| N12 | C20 | 1.372562 |
| N12 | H46 | 1.011817 |
| N13 | C24 | 1.330436 |
| N13 | C22 | 1.322879 |
| N14 | C25 | 1.325468 |
| N14 | C22 | 1.318792 |
| C15 | C16 | 1.390583 |
| C16 | C19 | 1.466491 |
| C16 | C17 | 1.398724 |
| C17 | H29 | 1.078465 |
| C18 | H33 | 1.086067 |
| C18 | H32 | 1.085124 |
| C18 | H31 | 1.084626 |
| C21 | C23 | 1.509663 |
| C21 | H34 | 1.090551 |
| C21 | H35 | 1.089249 |
| C23 | H36 | 1.090617 |
| C23 | H37 | 1.090496 |
| C23 | H38 | 1.090006 |
| C24 | C26 | 1.384008 |
| C25 | C26 | 1.390768 |
| C26 | H39 | 1.080116 |
| C27 | H41 | 1.090547 |
| C27 | H40 | 1.090515 |
| C27 | H42 | 1.086619 |
| C28 | H44 | 1.090095 |
| C28 | H45 | 1.090071 |
| C28 | H43 | 1.086830 |
Solvation input
| CPCM Dielectric | -0.03751649Eh |
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 | -1797.79968274 | Eh |
| Nuclear Repulsion | 3109.27474764 | Eh |
| Electronic Energy | -4907.07443038 | Eh |
| One Electron Energy | -8646.40981805 | Eh |
| Two Electron Energy | 3739.33538767 | Eh |
| Potential Energy | -3589.17240876 | Eh |
| Kinetic Energy | 1791.37272601 | Eh |
| Virial Ratio | 2.00358773 | |
| Dispersion correction | -0.027405596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.80556 | 8.66777 | -3.13779 |
| y | 6.63372 | -6.33728 | 0.29645 |
| z | -6.46486 | 6.11772 | -0.34714 |
| μ [Debye] | 8.05959 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.79968274 | Eh |
| Final Single Point Energy | -1797.82708834 | |
| CPCM Dielectric | -0.03751649 | Eh |
| Nuclear Repulsion | 3109.27474764 | Eh |
| Dispersion correction | -0.027405596 | Eh |
Report data
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