GENERAL INFO
| Title: | /6H2O/6Agua-BF3/acidity/water CONF12_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498469 |
| 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 | 1.405862 |
| B1 | F2 | 1.415806 |
| B1 | F4 | 1.401419 |
| B1 | O5 | 1.453740 |
| O5 | H6 | 0.963412 |
| H7 | O18 | 0.971517 |
| H8 | O16 | 0.962542 |
| H9 | O20 | 0.977849 |
| O10 | H11 | 0.962197 |
| O10 | H14 | 0.985613 |
| O12 | H13 | 0.963489 |
| O12 | H15 | 0.981416 |
| O16 | H17 | 0.982958 |
| O18 | H19 | 0.962262 |
| O20 | H21 | 0.975046 |
Solvation input
| CPCM Dielectric | -0.11547742Eh |
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 | -781.27051346 | Eh |
| Nuclear Repulsion | 650.94241738 | Eh |
| Electronic Energy | -1432.21293083 | Eh |
| One Electron Energy | -2394.86686739 | Eh |
| Two Electron Energy | 962.65393656 | Eh |
| Potential Energy | -1557.82549223 | Eh |
| Kinetic Energy | 776.55497877 | Eh |
| Virial Ratio | 2.00607238 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.12282 | -13.11748 | -0.99466 |
| y | -3.23271 | 3.56134 | 0.32863 |
| z | -4.82623 | 5.60826 | 0.78202 |
| μ [Debye] | 3.32277 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27051346 | Eh |
| Dispersion correction | -0.007819 | Eh |
| Final Single Point Energy | -781.20778166 | Eh |
| CPCM Dielectric | -0.11547742 | Eh |
| Nuclear Repulsion | 650.94241738 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.405994 |
| B1 | F2 | 1.415899 |
| B1 | F4 | 1.401587 |
| B1 | O5 | 1.453685 |
| O5 | H6 | 0.963337 |
| H7 | O18 | 0.971477 |
| H8 | O16 | 0.962544 |
| H9 | O20 | 0.977907 |
| O10 | H11 | 0.962468 |
| O10 | H14 | 0.985475 |
| O12 | H13 | 0.963556 |
| O12 | H15 | 0.981294 |
| O16 | H17 | 0.982974 |
| O18 | H19 | 0.960764 |
| O20 | H21 | 0.974922 |
Solvation input
| CPCM Dielectric | -0.11550441Eh |
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 | -781.27051062 | Eh |
| Nuclear Repulsion | 650.98042159 | Eh |
| Electronic Energy | -1432.25093222 | Eh |
| One Electron Energy | -2394.94660864 | Eh |
| Two Electron Energy | 962.69567642 | Eh |
| Potential Energy | -1557.82781409 | Eh |
| Kinetic Energy | 776.55730347 | Eh |
| Virial Ratio | 2.00606936 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.12492 | -13.12193 | -0.99701 |
| y | -3.24200 | 3.56991 | 0.32791 |
| z | -4.80974 | 5.59782 | 0.78808 |
| μ [Debye] | 3.33608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27051062 | Eh |
| Dispersion correction | -0.00781965 | Eh |
| Final Single Point Energy | -781.20778948 | Eh |
| CPCM Dielectric | -0.11550441 | Eh |
| Nuclear Repulsion | 650.98042159 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.405994 |
| B1 | F2 | 1.415899 |
| B1 | F4 | 1.401587 |
| B1 | O5 | 1.453685 |
| O5 | H6 | 0.963337 |
| H7 | O18 | 0.971477 |
| H8 | O16 | 0.962544 |
| H9 | O20 | 0.977907 |
| O10 | H11 | 0.962468 |
| O10 | H14 | 0.985475 |
| O12 | H13 | 0.963556 |
| O12 | H15 | 0.981294 |
| O16 | H17 | 0.982974 |
| O18 | H19 | 0.960764 |
| O20 | H21 | 0.974922 |
Solvation input
| CPCM Dielectric | -0.11550052Eh |
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 | -781.27047623 | Eh |
| Nuclear Repulsion | 650.98042159 | Eh |
| Electronic Energy | -1432.25089783 | Eh |
| One Electron Energy | -2394.94624733 | Eh |
| Two Electron Energy | 962.69534951 | Eh |
| Potential Energy | -1557.82723536 | Eh |
| Kinetic Energy | 776.55675913 | Eh |
| Virial Ratio | 2.00607002 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.12492 | -13.12192 | -0.99700 |
| y | -3.24200 | 3.56971 | 0.32771 |
| z | -4.80974 | 5.59768 | 0.78793 |
| μ [Debye] | 3.33571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27047623 | Eh |
| Dispersion correction | -0.00781965 | Eh |
| Final Single Point Energy | -781.20775509 | Eh |
| CPCM Dielectric | -0.11550052 | Eh |
| Nuclear Repulsion | 650.98042159 | Eh |
Report data
This HTML file
