GENERAL INFO
| Title: | flucarbazone-Na_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430340 |
| 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 | C15 | 1.769791 |
| S1 | O7 | 1.446213 |
| S1 | N11 | 1.672044 |
| S1 | O6 | 1.445024 |
| F2 | C25 | 1.333144 |
| F3 | C25 | 1.319277 |
| F4 | C25 | 1.331192 |
| O5 | C16 | 1.378832 |
| O5 | C25 | 1.345892 |
| O8 | C26 | 1.431871 |
| O8 | C20 | 1.303777 |
| O9 | C17 | 1.202439 |
| O10 | C19 | 1.215357 |
| N11 | C17 | 1.369358 |
| N11 | H27 | 1.022616 |
| N12 | N14 | 1.375145 |
| N12 | C17 | 1.387744 |
| N12 | C19 | 1.383538 |
| N13 | C19 | 1.363760 |
| N13 | C24 | 1.445985 |
| N13 | C20 | 1.365872 |
| N14 | C20 | 1.283244 |
| C15 | C16 | 1.392426 |
| C15 | C18 | 1.386548 |
| C16 | C21 | 1.381628 |
| C18 | H28 | 1.080545 |
| C18 | C22 | 1.385007 |
| C21 | C23 | 1.388296 |
| C21 | H29 | 1.080804 |
| C22 | C23 | 1.385164 |
| C22 | H30 | 1.080891 |
| C23 | H31 | 1.081385 |
| C24 | H32 | 1.087271 |
| C24 | H33 | 1.086015 |
| C24 | H34 | 1.087873 |
| C26 | H37 | 1.089918 |
| C26 | H35 | 1.085552 |
| C26 | H36 | 1.089882 |
Solvation input
| CPCM Dielectric | -0.04123696Eh |
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 | -1832.19633887 | Eh |
| Nuclear Repulsion | 2878.89136551 | Eh |
| Electronic Energy | -4711.08770438 | Eh |
| One Electron Energy | -8246.92811700 | Eh |
| Two Electron Energy | 3535.84041262 | Eh |
| Potential Energy | -3658.23363822 | Eh |
| Kinetic Energy | 1826.03729934 | Eh |
| Virial Ratio | 2.00337290 | |
| Dispersion correction | -0.020608030 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.34578 | 11.57435 | -2.77144 |
| y | 1.01053 | 1.80447 | 2.81500 |
| z | 14.99888 | -14.32120 | 0.67768 |
| μ [Debye] | 10.18761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1832.19633887 | Eh |
| Final Single Point Energy | -1832.2169469 | |
| CPCM Dielectric | -0.04123696 | Eh |
| Nuclear Repulsion | 2878.89136551 | Eh |
| Dispersion correction | -0.020608030 | Eh |
Report data
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