GENERAL INFO
| Title: | /6H2O/6Agua-BF3/acidity/water CONF21_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498485 |
| 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 | O5 | 1.426845 |
| B1 | F3 | 1.423853 |
| B1 | F2 | 1.421423 |
| B1 | F4 | 1.411389 |
| O5 | H6 | 0.963857 |
| H7 | O18 | 0.962255 |
| H8 | O16 | 0.965292 |
| H9 | O20 | 0.981370 |
| O10 | H14 | 0.962626 |
| O10 | H11 | 0.981280 |
| O12 | H15 | 0.981525 |
| O12 | H13 | 0.962296 |
| O16 | H17 | 0.981095 |
| O18 | H19 | 0.960556 |
| O20 | H21 | 0.964375 |
Solvation input
| CPCM Dielectric | -0.11889006Eh |
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 | -781.26636122 | Eh |
| Nuclear Repulsion | 640.47812800 | Eh |
| Electronic Energy | -1421.74448922 | Eh |
| One Electron Energy | -2373.83001576 | Eh |
| Two Electron Energy | 952.08552654 | Eh |
| Potential Energy | -1557.81078595 | Eh |
| Kinetic Energy | 776.54442473 | Eh |
| Virial Ratio | 2.00608070 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.97357 | -11.28702 | -0.31345 |
| y | 5.55876 | -4.29167 | 1.26709 |
| z | -6.29754 | 5.81799 | -0.47955 |
| μ [Debye] | 3.53460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.26636122 | Eh |
| Dispersion correction | -0.00753998 | Eh |
| Final Single Point Energy | -781.20520276 | Eh |
| CPCM Dielectric | -0.11889006 | Eh |
| Nuclear Repulsion | 640.478128 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.426811 |
| B1 | F3 | 1.423444 |
| B1 | F2 | 1.421547 |
| B1 | F4 | 1.410278 |
| O5 | H6 | 0.961425 |
| H7 | O18 | 0.963309 |
| H8 | O16 | 0.965053 |
| H9 | O20 | 0.981385 |
| O10 | H14 | 0.962589 |
| O10 | H11 | 0.981719 |
| O12 | H15 | 0.982050 |
| O12 | H13 | 0.962728 |
| O16 | H17 | 0.981092 |
| O18 | H19 | 0.960501 |
| O20 | H21 | 0.964086 |
Solvation input
| CPCM Dielectric | -0.11888649Eh |
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 | -781.26634912 | Eh |
| Nuclear Repulsion | 640.40970652 | Eh |
| Electronic Energy | -1421.67605564 | Eh |
| One Electron Energy | -2373.68909381 | Eh |
| Two Electron Energy | 952.01303817 | Eh |
| Potential Energy | -1557.81593368 | Eh |
| Kinetic Energy | 776.54958456 | Eh |
| Virial Ratio | 2.00607400 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.99122 | -11.29093 | -0.29971 |
| y | 5.53236 | -4.27786 | 1.25451 |
| z | -6.31422 | 5.83141 | -0.48281 |
| μ [Debye] | 3.50060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.26634912 | Eh |
| Dispersion correction | -0.0075364 | Eh |
| Final Single Point Energy | -781.20521161 | Eh |
| CPCM Dielectric | -0.11888649 | Eh |
| Nuclear Repulsion | 640.40970652 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.426811 |
| B1 | F3 | 1.423444 |
| B1 | F2 | 1.421547 |
| B1 | F4 | 1.410278 |
| O5 | H6 | 0.961425 |
| H7 | O18 | 0.963309 |
| H8 | O16 | 0.965053 |
| H9 | O20 | 0.981385 |
| O10 | H14 | 0.962589 |
| O10 | H11 | 0.981719 |
| O12 | H15 | 0.982050 |
| O12 | H13 | 0.962728 |
| O16 | H17 | 0.981092 |
| O18 | H19 | 0.960501 |
| O20 | H21 | 0.964086 |
Solvation input
| CPCM Dielectric | -0.11888770Eh |
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 | -781.26634258 | Eh |
| Nuclear Repulsion | 640.40970652 | Eh |
| Electronic Energy | -1421.67604910 | Eh |
| One Electron Energy | -2373.68872057 | Eh |
| Two Electron Energy | 952.01267147 | Eh |
| Potential Energy | -1557.81546266 | Eh |
| Kinetic Energy | 776.54912008 | Eh |
| Virial Ratio | 2.00607460 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.99122 | -11.29090 | -0.29968 |
| y | 5.53236 | -4.27779 | 1.25458 |
| z | -6.31422 | 5.83130 | -0.48292 |
| μ [Debye] | 3.50084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.26634258 | Eh |
| Dispersion correction | -0.0075364 | Eh |
| Final Single Point Energy | -781.20520507 | Eh |
| CPCM Dielectric | -0.1188877 | Eh |
| Nuclear Repulsion | 640.40970652 | Eh |
Report data
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