GENERAL INFO
| Title: | /6H2O/6Agua-BF3/acidity/water CONF35_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498531 |
| 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 | F4 | 1.410779 |
| B1 | F2 | 1.404967 |
| B1 | O5 | 1.435572 |
| B1 | F3 | 1.428246 |
| O5 | H6 | 0.978476 |
| H7 | O18 | 0.984793 |
| H8 | O16 | 0.981461 |
| H9 | O20 | 0.984885 |
| O10 | H14 | 0.982103 |
| O10 | H11 | 0.962487 |
| O12 | H15 | 0.983507 |
| O12 | H13 | 0.962380 |
| O16 | H17 | 0.966009 |
| O18 | H19 | 0.962957 |
| O20 | H21 | 0.962043 |
Solvation input
| CPCM Dielectric | -0.11936461Eh |
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 | -781.27720191 | Eh |
| Nuclear Repulsion | 664.43996348 | Eh |
| Electronic Energy | -1445.71716538 | Eh |
| One Electron Energy | -2422.72145271 | Eh |
| Two Electron Energy | 977.00428733 | Eh |
| Potential Energy | -1557.82165962 | Eh |
| Kinetic Energy | 776.54445771 | Eh |
| Virial Ratio | 2.00609462 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.77212 | -15.73566 | 1.03647 |
| y | 0.12930 | -1.07547 | -0.94617 |
| z | 8.82841 | -8.53585 | 0.29256 |
| μ [Debye] | 3.64382 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27720191 | Eh |
| Dispersion correction | -0.00833162 | Eh |
| Final Single Point Energy | -781.21157784 | Eh |
| CPCM Dielectric | -0.11936461 | Eh |
| Nuclear Repulsion | 664.43996348 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.411037 |
| B1 | F2 | 1.405149 |
| B1 | O5 | 1.435878 |
| B1 | F3 | 1.428383 |
| O5 | H6 | 0.978546 |
| H7 | O18 | 0.985389 |
| H8 | O16 | 0.981396 |
| H9 | O20 | 0.984833 |
| O10 | H14 | 0.983539 |
| O10 | H11 | 0.962570 |
| O12 | H15 | 0.983638 |
| O12 | H13 | 0.962477 |
| O16 | H17 | 0.966165 |
| O18 | H19 | 0.963079 |
| O20 | H21 | 0.962088 |
Solvation input
| CPCM Dielectric | -0.11943936Eh |
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 | -781.27719972 | Eh |
| Nuclear Repulsion | 664.32258138 | Eh |
| Electronic Energy | -1445.59978110 | Eh |
| One Electron Energy | -2422.50878075 | Eh |
| Two Electron Energy | 976.90899965 | Eh |
| Potential Energy | -1557.81711217 | Eh |
| Kinetic Energy | 776.53991245 | Eh |
| Virial Ratio | 2.00610051 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.77249 | -15.75433 | 1.01817 |
| y | 0.13551 | -1.06142 | -0.92590 |
| z | 8.84504 | -8.54155 | 0.30348 |
| μ [Debye] | 3.58210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27719972 | Eh |
| Dispersion correction | -0.00832651 | Eh |
| Final Single Point Energy | -781.21158061 | Eh |
| CPCM Dielectric | -0.11943936 | Eh |
| Nuclear Repulsion | 664.32258138 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.411037 |
| B1 | F2 | 1.405149 |
| B1 | O5 | 1.435878 |
| B1 | F3 | 1.428383 |
| O5 | H6 | 0.978546 |
| H7 | O18 | 0.985389 |
| H8 | O16 | 0.981396 |
| H9 | O20 | 0.984833 |
| O10 | H14 | 0.983539 |
| O10 | H11 | 0.962570 |
| O12 | H15 | 0.983638 |
| O12 | H13 | 0.962477 |
| O16 | H17 | 0.966165 |
| O18 | H19 | 0.963079 |
| O20 | H21 | 0.962088 |
Solvation input
| CPCM Dielectric | -0.11943878Eh |
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 | -781.27717787 | Eh |
| Nuclear Repulsion | 664.32258138 | Eh |
| Electronic Energy | -1445.59975925 | Eh |
| One Electron Energy | -2422.50751426 | Eh |
| Two Electron Energy | 976.90775500 | Eh |
| Potential Energy | -1557.81572000 | Eh |
| Kinetic Energy | 776.53854213 | Eh |
| Virial Ratio | 2.00610225 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.77249 | -15.75428 | 1.01822 |
| y | 0.13551 | -1.06154 | -0.92603 |
| z | 8.84504 | -8.54155 | 0.30349 |
| μ [Debye] | 3.58241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27717787 | Eh |
| Dispersion correction | -0.00832651 | Eh |
| Final Single Point Energy | -781.21155876 | Eh |
| CPCM Dielectric | -0.11943878 | Eh |
| Nuclear Repulsion | 664.32258138 | Eh |
Report data
This HTML file
