GENERAL INFO
| Title: | /6H2O/6Agua-BF3/basicity/water CONF80_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498338 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H13BF3O6 |
| Calculation type: | Single point |
| Method: | DFT ( pbeh-3c ) |
| Calculation type: | Single point |
| Method: | DFT ( pbeh-3c ) |
| Calculation type: | Single point |
| Method: | DFT ( pbeh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.390312 |
| B1 | O5 | 1.464488 |
| B1 | F3 | 1.395432 |
| B1 | F4 | 1.427940 |
| O5 | H23 | 0.965835 |
| H6 | O13 | 1.073008 |
| H7 | O11 | 0.985679 |
| H8 | O19 | 0.964613 |
| H9 | O17 | 0.964987 |
| H10 | O21 | 0.965548 |
| O11 | H12 | 1.038041 |
| O11 | H15 | 1.038583 |
| O13 | H16 | 0.969370 |
| O13 | H14 | 1.038856 |
| O17 | H18 | 0.965021 |
| O19 | H20 | 0.965063 |
| O21 | H22 | 0.965312 |
Solvation input
| CPCM Dielectric | -0.14792565Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 1.9200 |
| F | 1.7300 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -782.16263871 | Eh |
| Nuclear Repulsion | 649.99453612 | Eh |
| Electronic Energy | -1432.15717483 | Eh |
| One Electron Energy | -2366.07776216 | Eh |
| Two Electron Energy | 933.92058733 | Eh |
| Potential Energy | -1559.39582788 | Eh |
| Kinetic Energy | 777.23318916 | Eh |
| Virial Ratio | 2.00634230 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.31013 | -3.52186 | 1.78828 |
| y | -2.79690 | 1.70773 | -1.08917 |
| z | 5.98840 | -4.39959 | 1.58881 |
| μ [Debye] | 6.68089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16263871 | Eh |
| Dispersion correction | -0.00736853 | Eh |
| Final Single Point Energy | -782.10096516 | Eh |
| CPCM Dielectric | -0.14792565 | Eh |
| Nuclear Repulsion | 649.99453612 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.390194 |
| B1 | O5 | 1.464356 |
| B1 | F3 | 1.395485 |
| B1 | F4 | 1.427924 |
| O5 | H23 | 0.965466 |
| H6 | O13 | 1.073048 |
| H7 | O11 | 0.985452 |
| H8 | O19 | 0.965243 |
| H9 | O17 | 0.964902 |
| H10 | O21 | 0.965438 |
| O11 | H12 | 1.038068 |
| O11 | H15 | 1.038793 |
| O13 | H16 | 0.969334 |
| O13 | H14 | 1.038886 |
| O17 | H18 | 0.965064 |
| O19 | H20 | 0.964880 |
| O21 | H22 | 0.965090 |
Solvation input
| CPCM Dielectric | -0.14793428Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 1.9200 |
| F | 1.7300 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -782.16266570 | Eh |
| Nuclear Repulsion | 650.00067736 | Eh |
| Electronic Energy | -1432.16334306 | Eh |
| One Electron Energy | -2366.08056214 | Eh |
| Two Electron Energy | 933.91721908 | Eh |
| Potential Energy | -1559.39670999 | Eh |
| Kinetic Energy | 777.23404429 | Eh |
| Virial Ratio | 2.00634123 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.30072 | -3.51797 | 1.78275 |
| y | -2.77465 | 1.70631 | -1.06834 |
| z | 5.98764 | -4.40307 | 1.58457 |
| μ [Debye] | 6.64301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.1626657 | Eh |
| Dispersion correction | -0.00736945 | Eh |
| Final Single Point Energy | -782.10096736 | Eh |
| CPCM Dielectric | -0.14793428 | Eh |
| Nuclear Repulsion | 650.00067736 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.390194 |
| B1 | O5 | 1.464356 |
| B1 | F3 | 1.395485 |
| B1 | F4 | 1.427924 |
| O5 | H23 | 0.965466 |
| H6 | O13 | 1.073048 |
| H7 | O11 | 0.985452 |
| H8 | O19 | 0.965243 |
| H9 | O17 | 0.964902 |
| H10 | O21 | 0.965438 |
| O11 | H12 | 1.038068 |
| O11 | H15 | 1.038793 |
| O13 | H16 | 0.969334 |
| O13 | H14 | 1.038886 |
| O17 | H18 | 0.965064 |
| O19 | H20 | 0.964880 |
| O21 | H22 | 0.965090 |
Solvation input
| CPCM Dielectric | -0.14793420Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 1.9200 |
| F | 1.7300 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -782.16266828 | Eh |
| Nuclear Repulsion | 650.00067736 | Eh |
| Electronic Energy | -1432.16334564 | Eh |
| One Electron Energy | -2366.08056671 | Eh |
| Two Electron Energy | 933.91722107 | Eh |
| Potential Energy | -1559.39688626 | Eh |
| Kinetic Energy | 777.23421799 | Eh |
| Virial Ratio | 2.00634101 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.30072 | -3.51792 | 1.78280 |
| y | -2.77465 | 1.70638 | -1.06827 |
| z | 5.98764 | -4.40313 | 1.58450 |
| μ [Debye] | 6.64291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16266828 | Eh |
| Dispersion correction | -0.00736945 | Eh |
| Final Single Point Energy | -782.10096994 | Eh |
| CPCM Dielectric | -0.1479342 | Eh |
| Nuclear Repulsion | 650.00067736 | Eh |
Report data
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