GENERAL INFO
| Title: | pyrazosulfuron_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426488 |
| 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 | 1.767825 |
| S1 | N10 | 1.655405 |
| S1 | O2 | 1.443419 |
| S1 | O3 | 1.443204 |
| O4 | C21 | 1.438614 |
| O4 | C19 | 1.320951 |
| O5 | C19 | 1.206619 |
| O6 | C20 | 1.211596 |
| O7 | C27 | 1.425747 |
| O7 | C24 | 1.318539 |
| O8 | C28 | 1.425091 |
| O8 | C25 | 1.319706 |
| N9 | C18 | 1.452498 |
| N9 | C15 | 1.344610 |
| N9 | N11 | 1.325091 |
| N10 | C20 | 1.374538 |
| N10 | H30 | 1.030521 |
| N11 | C17 | 1.315132 |
| N12 | C22 | 1.380551 |
| N12 | C20 | 1.372044 |
| N12 | H46 | 1.012055 |
| N13 | C24 | 1.329843 |
| N13 | C22 | 1.320903 |
| N14 | C25 | 1.325575 |
| N14 | C22 | 1.319013 |
| C15 | C16 | 1.389304 |
| C16 | C19 | 1.464880 |
| C16 | C17 | 1.399694 |
| C17 | H29 | 1.078403 |
| C18 | H32 | 1.086149 |
| C18 | H33 | 1.085732 |
| C18 | H31 | 1.084570 |
| C21 | C23 | 1.506320 |
| C21 | H35 | 1.092031 |
| C21 | H34 | 1.091874 |
| C23 | H37 | 1.090298 |
| C23 | H36 | 1.090297 |
| C23 | H38 | 1.090100 |
| C24 | C26 | 1.385362 |
| C25 | C26 | 1.390004 |
| C26 | H39 | 1.080236 |
| C27 | H40 | 1.090552 |
| C27 | H41 | 1.089846 |
| C27 | H42 | 1.086825 |
| C28 | H43 | 1.090150 |
| C28 | H44 | 1.090094 |
| C28 | H45 | 1.086867 |
Solvation input
| CPCM Dielectric | -0.03701569Eh |
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 | -1797.80188644 | Eh |
| Nuclear Repulsion | 3124.30778889 | Eh |
| Electronic Energy | -4922.10967534 | Eh |
| One Electron Energy | -8677.61983891 | Eh |
| Two Electron Energy | 3755.51016357 | Eh |
| Potential Energy | -3589.17623540 | Eh |
| Kinetic Energy | 1791.37434896 | Eh |
| Virial Ratio | 2.00358805 | |
| Dispersion correction | -0.026360720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.84685 | 5.85887 | -1.98799 |
| y | 16.86400 | -14.74281 | 2.12119 |
| z | -5.05988 | 3.87489 | -1.18500 |
| μ [Debye] | 7.97968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80188644 | Eh |
| Final Single Point Energy | -1797.82824716 | |
| CPCM Dielectric | -0.03701569 | Eh |
| Nuclear Repulsion | 3124.30778889 | Eh |
| Dispersion correction | -0.026360720 | Eh |
Report data
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