GENERAL INFO
| Title: | /6H2O/6Agua-BF3/basicity/water CONF79_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498336 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H13BF3O6 |
| 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 | 1.402145 |
| B1 | F2 | 1.388286 |
| B1 | O5 | 1.455305 |
| B1 | F3 | 1.430370 |
| O5 | H23 | 0.964163 |
| H6 | O13 | 0.988402 |
| H7 | O11 | 1.065280 |
| H8 | O19 | 0.964847 |
| H9 | O17 | 0.966216 |
| H10 | O21 | 0.965250 |
| O11 | H12 | 0.969196 |
| O11 | H15 | 1.042988 |
| O13 | H14 | 1.037234 |
| O13 | H16 | 1.033273 |
| O17 | H18 | 0.964925 |
| O19 | H20 | 0.964598 |
| O21 | H22 | 0.963622 |
Solvation input
| CPCM Dielectric | -0.14475241Eh |
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 | -782.16355304 | Eh |
| Nuclear Repulsion | 646.81725118 | Eh |
| Electronic Energy | -1428.98080422 | Eh |
| One Electron Energy | -2359.78003302 | Eh |
| Two Electron Energy | 930.79922880 | Eh |
| Potential Energy | -1559.40473332 | Eh |
| Kinetic Energy | 777.24118028 | Eh |
| Virial Ratio | 2.00633313 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.02048 | 3.30175 | -0.71873 |
| y | -5.09724 | 2.67579 | -2.42145 |
| z | 4.01819 | -3.04854 | 0.96965 |
| μ [Debye] | 6.87705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16355304 | Eh |
| Dispersion correction | -0.00730948 | Eh |
| Final Single Point Energy | -782.10033259 | Eh |
| CPCM Dielectric | -0.14475241 | Eh |
| Nuclear Repulsion | 646.81725118 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.401043 |
| B1 | F2 | 1.388117 |
| B1 | O5 | 1.455394 |
| B1 | F3 | 1.430371 |
| O5 | H23 | 0.964330 |
| H6 | O13 | 0.988013 |
| H7 | O11 | 1.064996 |
| H8 | O19 | 0.965223 |
| H9 | O17 | 0.966664 |
| H10 | O21 | 0.964898 |
| O11 | H12 | 0.969484 |
| O11 | H15 | 1.042803 |
| O13 | H14 | 1.037506 |
| O13 | H16 | 1.033773 |
| O17 | H18 | 0.965140 |
| O19 | H20 | 0.964935 |
| O21 | H22 | 0.964855 |
Solvation input
| CPCM Dielectric | -0.14478029Eh |
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 | -782.16352646 | Eh |
| Nuclear Repulsion | 646.82273084 | Eh |
| Electronic Energy | -1428.98625730 | Eh |
| One Electron Energy | -2359.80491355 | Eh |
| Two Electron Energy | 930.81865625 | Eh |
| Potential Energy | -1559.40075200 | Eh |
| Kinetic Energy | 777.23722553 | Eh |
| Virial Ratio | 2.00633822 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.02647 | 3.30738 | -0.71909 |
| y | -5.12699 | 2.70070 | -2.42628 |
| z | 4.01524 | -3.04719 | 0.96805 |
| μ [Debye] | 6.88685 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16352646 | Eh |
| Dispersion correction | -0.00730787 | Eh |
| Final Single Point Energy | -782.10033473 | Eh |
| CPCM Dielectric | -0.14478029 | Eh |
| Nuclear Repulsion | 646.82273084 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.401043 |
| B1 | F2 | 1.388117 |
| B1 | O5 | 1.455394 |
| B1 | F3 | 1.430371 |
| O5 | H23 | 0.964330 |
| H6 | O13 | 0.988013 |
| H7 | O11 | 1.064996 |
| H8 | O19 | 0.965223 |
| H9 | O17 | 0.966664 |
| H10 | O21 | 0.964898 |
| O11 | H12 | 0.969484 |
| O11 | H15 | 1.042803 |
| O13 | H14 | 1.037506 |
| O13 | H16 | 1.033773 |
| O17 | H18 | 0.965140 |
| O19 | H20 | 0.964935 |
| O21 | H22 | 0.964855 |
Solvation input
| CPCM Dielectric | -0.14478052Eh |
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 | -782.16355122 | Eh |
| Nuclear Repulsion | 646.82273084 | Eh |
| Electronic Energy | -1428.98628206 | Eh |
| One Electron Energy | -2359.80609667 | Eh |
| Two Electron Energy | 930.81981462 | Eh |
| Potential Energy | -1559.40227038 | Eh |
| Kinetic Energy | 777.23871917 | Eh |
| Virial Ratio | 2.00633632 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.02647 | 3.30736 | -0.71910 |
| y | -5.12699 | 2.70071 | -2.42627 |
| z | 4.01524 | -3.04727 | 0.96798 |
| μ [Debye] | 6.88677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16355122 | Eh |
| Dispersion correction | -0.00730787 | Eh |
| Final Single Point Energy | -782.10035949 | Eh |
| CPCM Dielectric | -0.14478052 | Eh |
| Nuclear Repulsion | 646.82273084 | Eh |
Report data
This HTML file
