GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF135_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429078 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H14F3N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N11 | 1.662583 |
| S1 | C16 | 1.790947 |
| S1 | O7 | 1.443559 |
| S1 | O6 | 1.451344 |
| F2 | C23 | 1.336102 |
| F3 | C23 | 1.337334 |
| F4 | C23 | 1.335237 |
| O5 | C17 | 1.340080 |
| O5 | C19 | 1.407339 |
| O8 | C21 | 1.212015 |
| O9 | C28 | 1.426583 |
| O9 | C25 | 1.318847 |
| O10 | C26 | 1.320016 |
| O10 | C29 | 1.424493 |
| N11 | H30 | 1.030418 |
| N11 | C21 | 1.368883 |
| N12 | C16 | 1.311167 |
| N12 | C22 | 1.322245 |
| N13 | C24 | 1.378187 |
| N13 | H36 | 1.012365 |
| N13 | C21 | 1.376510 |
| N14 | C24 | 1.321639 |
| N14 | C25 | 1.329072 |
| N15 | C24 | 1.319991 |
| N15 | C26 | 1.325413 |
| C16 | C17 | 1.396493 |
| C17 | C18 | 1.391020 |
| C18 | H31 | 1.081065 |
| C18 | C20 | 1.383244 |
| C19 | H33 | 1.092125 |
| C19 | C23 | 1.514165 |
| C19 | H32 | 1.091099 |
| C20 | C22 | 1.386837 |
| C20 | H34 | 1.081278 |
| C22 | H35 | 1.082330 |
| C25 | C27 | 1.384887 |
| C26 | C27 | 1.390527 |
| C27 | H37 | 1.080401 |
| C28 | H38 | 1.090364 |
| C28 | H40 | 1.087101 |
| C28 | H39 | 1.089703 |
| C29 | H43 | 1.090296 |
| C29 | H41 | 1.090433 |
| C29 | H42 | 1.087046 |
Solvation input
| CPCM Dielectric | -0.05772497Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.99322570 | Eh |
| Nuclear Repulsion | 3312.60640664 | Eh |
| Electronic Energy | -5277.59963234 | Eh |
| One Electron Energy | -9290.12683690 | Eh |
| Two Electron Energy | 4012.52720456 | Eh |
| Potential Energy | -3923.20536258 | Eh |
| Kinetic Energy | 1958.21213688 | Eh |
| Virial Ratio | 2.00346290 | |
| Dispersion correction | -0.025311258 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.76059 | -18.14512 | 0.61547 |
| y | -7.32562 | 2.35052 | -4.97510 |
| z | 8.13280 | -8.14975 | -0.01695 |
| μ [Debye] | 12.74216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.9932257 | Eh |
| Final Single Point Energy | -1965.01853695 | |
| CPCM Dielectric | -0.05772497 | Eh |
| Nuclear Repulsion | 3312.60640664 | Eh |
| Dispersion correction | -0.025311258 | Eh |
Report data
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