GENERAL INFO
| Title: | pyrazosulfuron_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426537 |
| 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 | 1.766185 |
| S1 | N10 | 1.655115 |
| S1 | O2 | 1.443969 |
| S1 | O3 | 1.443267 |
| O4 | C21 | 1.438272 |
| O4 | C19 | 1.322520 |
| O5 | C19 | 1.205309 |
| O6 | C20 | 1.212209 |
| O7 | C27 | 1.426422 |
| O7 | C24 | 1.318863 |
| O8 | C28 | 1.424746 |
| O8 | C25 | 1.320166 |
| N9 | C18 | 1.452668 |
| N9 | C15 | 1.345288 |
| N9 | N11 | 1.324670 |
| N10 | C20 | 1.371467 |
| N10 | H30 | 1.031421 |
| N11 | C17 | 1.315749 |
| N12 | C22 | 1.380045 |
| N12 | C20 | 1.372409 |
| N12 | H46 | 1.012098 |
| N13 | C24 | 1.329358 |
| N13 | C22 | 1.320996 |
| N14 | C25 | 1.325287 |
| N14 | C22 | 1.319271 |
| C15 | C16 | 1.388828 |
| C16 | C19 | 1.464934 |
| C16 | C17 | 1.399499 |
| C17 | H29 | 1.078286 |
| C18 | H31 | 1.086267 |
| C18 | H33 | 1.085337 |
| C18 | H32 | 1.084718 |
| C21 | C23 | 1.510498 |
| C21 | H34 | 1.091445 |
| C21 | H35 | 1.088732 |
| C23 | H37 | 1.090833 |
| C23 | H36 | 1.090334 |
| C23 | H38 | 1.088917 |
| C24 | C26 | 1.385067 |
| C25 | C26 | 1.390006 |
| C26 | H39 | 1.079971 |
| C27 | H42 | 1.090312 |
| C27 | H40 | 1.089366 |
| C27 | H41 | 1.086737 |
| C28 | H44 | 1.090137 |
| C28 | H43 | 1.089994 |
| C28 | H45 | 1.086806 |
Solvation input
| CPCM Dielectric | -0.03415882Eh |
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 | -1797.80203541 | Eh |
| Nuclear Repulsion | 3106.00263667 | Eh |
| Electronic Energy | -4903.80467208 | Eh |
| One Electron Energy | -8641.22690701 | Eh |
| Two Electron Energy | 3737.42223493 | Eh |
| Potential Energy | -3589.18431763 | Eh |
| Kinetic Energy | 1791.38228222 | Eh |
| Virial Ratio | 2.00358369 | |
| Dispersion correction | -0.026057974 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.05802 | 4.17671 | -1.88131 |
| y | 13.46825 | -12.20915 | 1.25910 |
| z | -6.82675 | 5.03539 | -1.79136 |
| μ [Debye] | 7.33768 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80203541 | Eh |
| Final Single Point Energy | -1797.82809339 | |
| CPCM Dielectric | -0.03415882 | Eh |
| Nuclear Repulsion | 3106.00263667 | Eh |
| Dispersion correction | -0.026057974 | Eh |
Report data
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