GENERAL INFO
| Title: | /6H2O/6Agua-BF3/acidity/water CONF55_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498551 |
| 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 | 1.410587 |
| B1 | F4 | 1.403815 |
| B1 | O5 | 1.439525 |
| B1 | F2 | 1.421949 |
| O5 | H6 | 0.962342 |
| H7 | O18 | 0.984185 |
| H8 | O16 | 0.979751 |
| H9 | O20 | 0.962839 |
| O10 | H14 | 0.961275 |
| O10 | H11 | 0.971690 |
| O12 | H15 | 0.983743 |
| O12 | H13 | 0.963289 |
| O16 | H17 | 0.965321 |
| O18 | H19 | 0.963689 |
| O20 | H21 | 0.981133 |
Solvation input
| CPCM Dielectric | -0.11813891Eh |
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 | -781.27008640 | Eh |
| Nuclear Repulsion | 652.25052757 | Eh |
| Electronic Energy | -1433.52061397 | Eh |
| One Electron Energy | -2397.33765590 | Eh |
| Two Electron Energy | 963.81704193 | Eh |
| Potential Energy | -1557.81948425 | Eh |
| Kinetic Energy | 776.54939784 | Eh |
| Virial Ratio | 2.00607906 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.28321 | -15.48605 | -0.20285 |
| y | 0.01894 | -1.57038 | -1.55143 |
| z | 3.02992 | -2.03510 | 0.99482 |
| μ [Debye] | 4.71281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.2700864 | Eh |
| Dispersion correction | -0.00772826 | Eh |
| Final Single Point Energy | -781.20655339 | Eh |
| CPCM Dielectric | -0.11813891 | Eh |
| Nuclear Repulsion | 652.25052757 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.410927 |
| B1 | F4 | 1.403568 |
| B1 | O5 | 1.440220 |
| B1 | F2 | 1.422157 |
| O5 | H6 | 0.962276 |
| H7 | O18 | 0.983982 |
| H8 | O16 | 0.978844 |
| H9 | O20 | 0.962555 |
| O10 | H14 | 0.961746 |
| O10 | H11 | 0.971314 |
| O12 | H15 | 0.982662 |
| O12 | H13 | 0.963104 |
| O16 | H17 | 0.964164 |
| O18 | H19 | 0.963517 |
| O20 | H21 | 0.980712 |
Solvation input
| CPCM Dielectric | -0.11819897Eh |
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 | -781.27000915 | Eh |
| Nuclear Repulsion | 652.23250987 | Eh |
| Electronic Energy | -1433.50251902 | Eh |
| One Electron Energy | -2397.32097425 | Eh |
| Two Electron Energy | 963.81845523 | Eh |
| Potential Energy | -1557.82426899 | Eh |
| Kinetic Energy | 776.55425984 | Eh |
| Virial Ratio | 2.00607266 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.30149 | -15.47260 | -0.17110 |
| y | -0.00050 | -1.56245 | -1.56294 |
| z | 3.02534 | -2.03209 | 0.99325 |
| μ [Debye] | 4.72707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27000915 | Eh |
| Dispersion correction | -0.00772419 | Eh |
| Final Single Point Energy | -781.2065578 | Eh |
| CPCM Dielectric | -0.11819897 | Eh |
| Nuclear Repulsion | 652.23250987 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.410927 |
| B1 | F4 | 1.403568 |
| B1 | O5 | 1.440220 |
| B1 | F2 | 1.422157 |
| O5 | H6 | 0.962276 |
| H7 | O18 | 0.983982 |
| H8 | O16 | 0.978844 |
| H9 | O20 | 0.962555 |
| O10 | H14 | 0.961746 |
| O10 | H11 | 0.971314 |
| O12 | H15 | 0.982662 |
| O12 | H13 | 0.963104 |
| O16 | H17 | 0.964164 |
| O18 | H19 | 0.963517 |
| O20 | H21 | 0.980712 |
Solvation input
| CPCM Dielectric | -0.11819982Eh |
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 | -781.27002583 | Eh |
| Nuclear Repulsion | 652.23250987 | Eh |
| Electronic Energy | -1433.50253570 | Eh |
| One Electron Energy | -2397.32160763 | Eh |
| Two Electron Energy | 963.81907193 | Eh |
| Potential Energy | -1557.82528261 | Eh |
| Kinetic Energy | 776.55525678 | Eh |
| Virial Ratio | 2.00607139 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.30149 | -15.47272 | -0.17123 |
| y | -0.00050 | -1.56246 | -1.56296 |
| z | 3.02534 | -2.03210 | 0.99325 |
| μ [Debye] | 4.72712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27002583 | Eh |
| Dispersion correction | -0.00772419 | Eh |
| Final Single Point Energy | -781.20657448 | Eh |
| CPCM Dielectric | -0.11819982 | Eh |
| Nuclear Repulsion | 652.23250987 | Eh |
Report data
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