GENERAL INFO
| Title: | /6H2O/6Agua-BF3/acidity/water CONF5_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498545 |
| 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 | F3 | 1.404049 |
| B1 | F4 | 1.415884 |
| B1 | F2 | 1.407828 |
| B1 | O5 | 1.451693 |
| O5 | H6 | 0.962338 |
| H7 | O18 | 0.976988 |
| H8 | O16 | 0.980677 |
| H9 | O20 | 0.976933 |
| O10 | H11 | 0.982753 |
| O10 | H14 | 0.963493 |
| O12 | H13 | 0.963687 |
| O12 | H15 | 0.980424 |
| O16 | H17 | 0.970006 |
| O18 | H19 | 0.963647 |
| O20 | H21 | 0.978320 |
Solvation input
| CPCM Dielectric | -0.11575954Eh |
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 | -781.27956524 | Eh |
| Nuclear Repulsion | 663.75701355 | Eh |
| Electronic Energy | -1445.03657879 | Eh |
| One Electron Energy | -2420.66582505 | Eh |
| Two Electron Energy | 975.62924626 | Eh |
| Potential Energy | -1557.80128048 | Eh |
| Kinetic Energy | 776.52171524 | Eh |
| Virial Ratio | 2.00612713 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.74797 | -17.03060 | -1.28264 |
| y | -8.96475 | 7.15634 | -1.80841 |
| z | -0.88295 | 1.22926 | 0.34631 |
| μ [Debye] | 5.70374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27956524 | Eh |
| Dispersion correction | -0.00836102 | Eh |
| Final Single Point Energy | -781.21141082 | Eh |
| CPCM Dielectric | -0.11575954 | Eh |
| Nuclear Repulsion | 663.75701355 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.403646 |
| B1 | F4 | 1.415345 |
| B1 | F2 | 1.408842 |
| B1 | O5 | 1.450709 |
| O5 | H6 | 0.962200 |
| H7 | O18 | 0.976338 |
| H8 | O16 | 0.980742 |
| H9 | O20 | 0.976499 |
| O10 | H11 | 0.982399 |
| O10 | H14 | 0.963452 |
| O12 | H13 | 0.963743 |
| O12 | H15 | 0.979958 |
| O16 | H17 | 0.970145 |
| O18 | H19 | 0.962530 |
| O20 | H21 | 0.977996 |
Solvation input
| CPCM Dielectric | -0.11588517Eh |
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 | -781.27955798 | Eh |
| Nuclear Repulsion | 663.82887441 | Eh |
| Electronic Energy | -1445.10843239 | Eh |
| One Electron Energy | -2420.84019958 | Eh |
| Two Electron Energy | 975.73176719 | Eh |
| Potential Energy | -1557.81120861 | Eh |
| Kinetic Energy | 776.53165063 | Eh |
| Virial Ratio | 2.00611425 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.74472 | -17.03925 | -1.29453 |
| y | -8.97511 | 7.14684 | -1.82827 |
| z | -0.88172 | 1.24030 | 0.35858 |
| μ [Debye] | 5.76656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27955798 | Eh |
| Dispersion correction | -0.00835761 | Eh |
| Final Single Point Energy | -781.21142072 | Eh |
| CPCM Dielectric | -0.11588517 | Eh |
| Nuclear Repulsion | 663.82887441 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.403646 |
| B1 | F4 | 1.415345 |
| B1 | F2 | 1.408842 |
| B1 | O5 | 1.450709 |
| O5 | H6 | 0.962200 |
| H7 | O18 | 0.976338 |
| H8 | O16 | 0.980742 |
| H9 | O20 | 0.976499 |
| O10 | H11 | 0.982399 |
| O10 | H14 | 0.963452 |
| O12 | H13 | 0.963743 |
| O12 | H15 | 0.979958 |
| O16 | H17 | 0.970145 |
| O18 | H19 | 0.962530 |
| O20 | H21 | 0.977996 |
Solvation input
| CPCM Dielectric | -0.11588629Eh |
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 | -781.27953313 | Eh |
| Nuclear Repulsion | 663.82887441 | Eh |
| Electronic Energy | -1445.10840753 | Eh |
| One Electron Energy | -2420.83868415 | Eh |
| Two Electron Energy | 975.73027661 | Eh |
| Potential Energy | -1557.80955107 | Eh |
| Kinetic Energy | 776.53001794 | Eh |
| Virial Ratio | 2.00611633 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.74472 | -17.03919 | -1.29447 |
| y | -8.97511 | 7.14663 | -1.82848 |
| z | -0.88172 | 1.24025 | 0.35853 |
| μ [Debye] | 5.76688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27953313 | Eh |
| Dispersion correction | -0.00835761 | Eh |
| Final Single Point Energy | -781.21139587 | Eh |
| CPCM Dielectric | -0.11588629 | Eh |
| Nuclear Repulsion | 663.82887441 | Eh |
Report data
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