GENERAL INFO
| Title: | flucarbazone-Na_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430338 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H11F3N4O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O6 | 1.444823 |
| S1 | O7 | 1.445927 |
| S1 | N11 | 1.672318 |
| S1 | C15 | 1.769378 |
| F2 | C25 | 1.333024 |
| F3 | C25 | 1.319558 |
| F4 | C25 | 1.332481 |
| O5 | C16 | 1.378249 |
| O5 | C25 | 1.346185 |
| O8 | C26 | 1.431741 |
| O8 | C20 | 1.303991 |
| O9 | C17 | 1.202415 |
| O10 | C19 | 1.215436 |
| N11 | H27 | 1.021949 |
| N11 | C17 | 1.369630 |
| N12 | N14 | 1.375257 |
| N12 | C17 | 1.387801 |
| N12 | C19 | 1.383368 |
| N13 | C24 | 1.445886 |
| N13 | C19 | 1.363911 |
| N13 | C20 | 1.365752 |
| N14 | C20 | 1.283126 |
| C15 | C16 | 1.392593 |
| C15 | C18 | 1.386403 |
| C16 | C21 | 1.381531 |
| C18 | C22 | 1.385221 |
| C18 | H28 | 1.080559 |
| C21 | H29 | 1.080905 |
| C21 | C23 | 1.388325 |
| C22 | H30 | 1.080852 |
| C22 | C23 | 1.385214 |
| C23 | H31 | 1.081364 |
| C24 | H32 | 1.085963 |
| C24 | H33 | 1.087659 |
| C24 | H34 | 1.087541 |
| C26 | H36 | 1.089651 |
| C26 | H35 | 1.085590 |
| C26 | H37 | 1.089839 |
Solvation input
| CPCM Dielectric | -0.04132551Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1832.19668080 | Eh |
| Nuclear Repulsion | 2867.18463550 | Eh |
| Electronic Energy | -4699.38131630 | Eh |
| One Electron Energy | -8223.53678261 | Eh |
| Two Electron Energy | 3524.15546631 | Eh |
| Potential Energy | -3658.22771820 | Eh |
| Kinetic Energy | 1826.03103740 | Eh |
| Virial Ratio | 2.00337653 | |
| Dispersion correction | -0.020376466 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.46865 | 12.59178 | -2.87686 |
| y | -4.76653 | 7.04427 | 2.27773 |
| z | 14.62214 | -13.25563 | 1.36651 |
| μ [Debye] | 9.95261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1832.1966808 | Eh |
| Final Single Point Energy | -1832.21705727 | |
| CPCM Dielectric | -0.04132551 | Eh |
| Nuclear Repulsion | 2867.1846355 | Eh |
| Dispersion correction | -0.020376466 | Eh |
Report data
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