GENERAL INFO
| Title: | /6H2O/6Agua-BF3/acidity/water CONF4_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498535 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H11BF3O6 |
| 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 | 1.403764 |
| B1 | O5 | 1.451288 |
| B1 | F3 | 1.410666 |
| B1 | F4 | 1.410705 |
| O5 | H6 | 0.961403 |
| H7 | O18 | 0.979122 |
| H8 | O16 | 0.982785 |
| H9 | O20 | 0.963542 |
| O10 | H14 | 0.982099 |
| O10 | H11 | 0.962533 |
| O12 | H13 | 0.980367 |
| O12 | H15 | 0.971111 |
| O16 | H17 | 0.962827 |
| O18 | H19 | 0.970881 |
| O20 | H21 | 0.984986 |
Solvation input
| CPCM Dielectric | -0.11287932Eh |
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 | -781.27601928 | Eh |
| Nuclear Repulsion | 658.02733919 | Eh |
| Electronic Energy | -1439.30335847 | Eh |
| One Electron Energy | -2409.24430284 | Eh |
| Two Electron Energy | 969.94094437 | Eh |
| Potential Energy | -1557.81034810 | Eh |
| Kinetic Energy | 776.53432881 | Eh |
| Virial Ratio | 2.00610622 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.51788 | -20.11550 | 0.40238 |
| y | 0.85149 | -1.02877 | -0.17728 |
| z | 3.35969 | -3.15632 | 0.20337 |
| μ [Debye] | 1.23139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27601928 | Eh |
| Dispersion correction | -0.00832132 | Eh |
| Final Single Point Energy | -781.21013958 | Eh |
| CPCM Dielectric | -0.11287932 | Eh |
| Nuclear Repulsion | 658.02733919 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.404223 |
| B1 | O5 | 1.452262 |
| B1 | F3 | 1.411453 |
| B1 | F4 | 1.411376 |
| O5 | H6 | 0.961119 |
| H7 | O18 | 0.979058 |
| H8 | O16 | 0.982532 |
| H9 | O20 | 0.962869 |
| O10 | H14 | 0.981799 |
| O10 | H11 | 0.962853 |
| O12 | H13 | 0.980019 |
| O12 | H15 | 0.970965 |
| O16 | H17 | 0.963044 |
| O18 | H19 | 0.971066 |
| O20 | H21 | 0.984165 |
Solvation input
| CPCM Dielectric | -0.11281546Eh |
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 | -781.27615001 | Eh |
| Nuclear Repulsion | 658.44100287 | Eh |
| Electronic Energy | -1439.71715288 | Eh |
| One Electron Energy | -2410.11178023 | Eh |
| Two Electron Energy | 970.39462734 | Eh |
| Potential Energy | -1557.81145095 | Eh |
| Kinetic Energy | 776.53530093 | Eh |
| Virial Ratio | 2.00610513 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.48200 | -20.07838 | 0.40362 |
| y | 0.87791 | -1.03433 | -0.15642 |
| z | 3.35449 | -3.15057 | 0.20392 |
| μ [Debye] | 1.21624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27615001 | Eh |
| Dispersion correction | -0.00832681 | Eh |
| Final Single Point Energy | -781.21014254 | Eh |
| CPCM Dielectric | -0.11281546 | Eh |
| Nuclear Repulsion | 658.44100287 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.404223 |
| B1 | O5 | 1.452262 |
| B1 | F3 | 1.411453 |
| B1 | F4 | 1.411376 |
| O5 | H6 | 0.961119 |
| H7 | O18 | 0.979058 |
| H8 | O16 | 0.982532 |
| H9 | O20 | 0.962869 |
| O10 | H14 | 0.981799 |
| O10 | H11 | 0.962853 |
| O12 | H13 | 0.980019 |
| O12 | H15 | 0.970965 |
| O16 | H17 | 0.963044 |
| O18 | H19 | 0.971066 |
| O20 | H21 | 0.984165 |
Solvation input
| CPCM Dielectric | -0.11281616Eh |
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 | -781.27616009 | Eh |
| Nuclear Repulsion | 658.44100287 | Eh |
| Electronic Energy | -1439.71716296 | Eh |
| One Electron Energy | -2410.11195109 | Eh |
| Two Electron Energy | 970.39478813 | Eh |
| Potential Energy | -1557.81199401 | Eh |
| Kinetic Energy | 776.53583392 | Eh |
| Virial Ratio | 2.00610445 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.48200 | -20.07853 | 0.40346 |
| y | 0.87791 | -1.03436 | -0.15645 |
| z | 3.35449 | -3.15059 | 0.20390 |
| μ [Debye] | 1.21591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27616009 | Eh |
| Dispersion correction | -0.00832681 | Eh |
| Final Single Point Energy | -781.21015261 | Eh |
| CPCM Dielectric | -0.11281616 | Eh |
| Nuclear Repulsion | 658.44100287 | Eh |
Report data
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