GENERAL INFO
| Title: | /6H2O/6Agua-BF3/water CONF58_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498143 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H12BF3O6 |
| 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 | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.391495 |
| B1 | F3 | 1.399626 |
| B1 | F2 | 1.389630 |
| B1 | O5 | 1.503244 |
| O5 | H6 | 1.041272 |
| O5 | H7 | 1.039258 |
| H8 | O19 | 0.976995 |
| H9 | O17 | 0.962799 |
| H10 | O21 | 0.963708 |
| O11 | H15 | 0.993086 |
| O11 | H12 | 0.963740 |
| O13 | H16 | 0.963650 |
| O13 | H14 | 0.993800 |
| O17 | H18 | 0.976085 |
| O19 | H20 | 0.963287 |
| O21 | H22 | 0.963157 |
Solvation input
| CPCM Dielectric | -0.07351839Eh |
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 | -781.72928260 | Eh |
| Nuclear Repulsion | 672.92123266 | Eh |
| Electronic Energy | -1454.65051525 | Eh |
| One Electron Energy | -2424.93699828 | Eh |
| Two Electron Energy | 970.28648303 | Eh |
| Potential Energy | -1558.63612182 | Eh |
| Kinetic Energy | 776.90683922 | Eh |
| Virial Ratio | 2.00620724 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.01705 | 17.84335 | -3.17370 |
| y | -4.10654 | 3.50197 | -0.60457 |
| z | -0.62406 | 2.69070 | 2.06664 |
| μ [Debye] | 9.74835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.7292826 | Eh |
| Dispersion correction | -0.00824416 | Eh |
| Final Single Point Energy | -781.66480031 | Eh |
| CPCM Dielectric | -0.07351839 | Eh |
| Nuclear Repulsion | 672.92123266 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.390568 |
| B1 | F3 | 1.398597 |
| B1 | F2 | 1.388353 |
| B1 | O5 | 1.502762 |
| O5 | H6 | 1.041024 |
| O5 | H7 | 1.039268 |
| H8 | O19 | 0.976725 |
| H9 | O17 | 0.962410 |
| H10 | O21 | 0.963317 |
| O11 | H15 | 0.993323 |
| O11 | H12 | 0.963741 |
| O13 | H16 | 0.963876 |
| O13 | H14 | 0.993717 |
| O17 | H18 | 0.976029 |
| O19 | H20 | 0.962898 |
| O21 | H22 | 0.963817 |
Solvation input
| CPCM Dielectric | -0.07351998Eh |
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 | -781.72940589 | Eh |
| Nuclear Repulsion | 673.12109675 | Eh |
| Electronic Energy | -1454.85050264 | Eh |
| One Electron Energy | -2425.32161168 | Eh |
| Two Electron Energy | 970.47110904 | Eh |
| Potential Energy | -1558.64743672 | Eh |
| Kinetic Energy | 776.91803083 | Eh |
| Virial Ratio | 2.00619290 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.02600 | 17.85681 | -3.16918 |
| y | -4.03025 | 3.46067 | -0.56957 |
| z | -0.62351 | 2.68585 | 2.06234 |
| μ [Debye] | 9.71931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.72940589 | Eh |
| Dispersion correction | -0.00824863 | Eh |
| Final Single Point Energy | -781.6648159 | Eh |
| CPCM Dielectric | -0.07351998 | Eh |
| Nuclear Repulsion | 673.12109675 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.390568 |
| B1 | F3 | 1.398597 |
| B1 | F2 | 1.388353 |
| B1 | O5 | 1.502762 |
| O5 | H6 | 1.041024 |
| O5 | H7 | 1.039268 |
| H8 | O19 | 0.976725 |
| H9 | O17 | 0.962410 |
| H10 | O21 | 0.963317 |
| O11 | H15 | 0.993323 |
| O11 | H12 | 0.963741 |
| O13 | H16 | 0.963876 |
| O13 | H14 | 0.993717 |
| O17 | H18 | 0.976029 |
| O19 | H20 | 0.962898 |
| O21 | H22 | 0.963817 |
Solvation input
| CPCM Dielectric | -0.07352002Eh |
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 | -781.72939291 | Eh |
| Nuclear Repulsion | 673.12109675 | Eh |
| Electronic Energy | -1454.85048966 | Eh |
| One Electron Energy | -2425.32036035 | Eh |
| Two Electron Energy | 970.46987068 | Eh |
| Potential Energy | -1558.64636732 | Eh |
| Kinetic Energy | 776.91697441 | Eh |
| Virial Ratio | 2.00619425 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.02600 | 17.85676 | -3.16924 |
| y | -4.03025 | 3.46067 | -0.56957 |
| z | -0.62351 | 2.68602 | 2.06251 |
| μ [Debye] | 9.71966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.72939291 | Eh |
| Dispersion correction | -0.00824863 | Eh |
| Final Single Point Energy | -781.66480292 | Eh |
| CPCM Dielectric | -0.07352002 | Eh |
| Nuclear Repulsion | 673.12109675 | Eh |
Report data
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