GENERAL INFO
| Title: | /6H2O/6Agua-BF3/basicity/water CONF85_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498348 |
| 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 | F2 | 1.393412 |
| B1 | F4 | 1.390740 |
| B1 | O5 | 1.460894 |
| B1 | F3 | 1.429098 |
| O5 | H23 | 0.965222 |
| H6 | O13 | 0.988176 |
| H7 | O11 | 1.075493 |
| H8 | O19 | 0.965471 |
| H9 | O17 | 0.965596 |
| H10 | O21 | 0.964864 |
| O11 | H15 | 1.038732 |
| O11 | H12 | 0.968523 |
| O13 | H14 | 1.040252 |
| O13 | H16 | 1.035068 |
| O17 | H18 | 0.964808 |
| O19 | H20 | 0.965399 |
| O21 | H22 | 0.965573 |
Solvation input
| CPCM Dielectric | -0.14825367Eh |
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 | -782.16311101 | Eh |
| Nuclear Repulsion | 656.51356223 | Eh |
| Electronic Energy | -1438.67667324 | Eh |
| One Electron Energy | -2379.10297580 | Eh |
| Two Electron Energy | 940.42630256 | Eh |
| Potential Energy | -1559.40853792 | Eh |
| Kinetic Energy | 777.24542691 | Eh |
| Virial Ratio | 2.00632707 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.24608 | 1.82023 | -0.42585 |
| y | -1.93575 | 1.22647 | -0.70928 |
| z | 7.25429 | -5.45996 | 1.79433 |
| μ [Debye] | 5.02225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16311101 | Eh |
| Dispersion correction | -0.00746746 | Eh |
| Final Single Point Energy | -782.10104191 | Eh |
| CPCM Dielectric | -0.14825367 | Eh |
| Nuclear Repulsion | 656.51356223 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.393980 |
| B1 | F4 | 1.391188 |
| B1 | O5 | 1.461254 |
| B1 | F3 | 1.428807 |
| O5 | H23 | 0.965239 |
| H6 | O13 | 0.987983 |
| H7 | O11 | 1.075048 |
| H8 | O19 | 0.965271 |
| H9 | O17 | 0.965014 |
| H10 | O21 | 0.964886 |
| O11 | H15 | 1.038665 |
| O11 | H12 | 0.969113 |
| O13 | H14 | 1.040380 |
| O13 | H16 | 1.035361 |
| O17 | H18 | 0.964936 |
| O19 | H20 | 0.965110 |
| O21 | H22 | 0.965496 |
Solvation input
| CPCM Dielectric | -0.14833549Eh |
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 | -782.16311365 | Eh |
| Nuclear Repulsion | 656.37333391 | Eh |
| Electronic Energy | -1438.53644756 | Eh |
| One Electron Energy | -2378.81879752 | Eh |
| Two Electron Energy | 940.28234996 | Eh |
| Potential Energy | -1559.40735891 | Eh |
| Kinetic Energy | 777.24424526 | Eh |
| Virial Ratio | 2.00632860 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.24581 | 1.81849 | -0.42731 |
| y | -1.94293 | 1.23237 | -0.71056 |
| z | 7.25480 | -5.45529 | 1.79951 |
| μ [Debye] | 5.03618 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16311365 | Eh |
| Dispersion correction | -0.00746585 | Eh |
| Final Single Point Energy | -782.1010605 | Eh |
| CPCM Dielectric | -0.14833549 | Eh |
| Nuclear Repulsion | 656.37333391 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.393980 |
| B1 | F4 | 1.391188 |
| B1 | O5 | 1.461254 |
| B1 | F3 | 1.428807 |
| O5 | H23 | 0.965239 |
| H6 | O13 | 0.987983 |
| H7 | O11 | 1.075048 |
| H8 | O19 | 0.965271 |
| H9 | O17 | 0.965014 |
| H10 | O21 | 0.964886 |
| O11 | H15 | 1.038665 |
| O11 | H12 | 0.969113 |
| O13 | H14 | 1.040380 |
| O13 | H16 | 1.035361 |
| O17 | H18 | 0.964936 |
| O19 | H20 | 0.965110 |
| O21 | H22 | 0.965496 |
Solvation input
| CPCM Dielectric | -0.14833385Eh |
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 | -782.16310787 | Eh |
| Nuclear Repulsion | 656.37333391 | Eh |
| Electronic Energy | -1438.53644178 | Eh |
| One Electron Energy | -2378.81894063 | Eh |
| Two Electron Energy | 940.28249885 | Eh |
| Potential Energy | -1559.40714722 | Eh |
| Kinetic Energy | 777.24403935 | Eh |
| Virial Ratio | 2.00632886 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.24581 | 1.81862 | -0.42719 |
| y | -1.94293 | 1.23195 | -0.71098 |
| z | 7.25480 | -5.45532 | 1.79949 |
| μ [Debye] | 5.03644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16310787 | Eh |
| Dispersion correction | -0.00746585 | Eh |
| Final Single Point Energy | -782.10105472 | Eh |
| CPCM Dielectric | -0.14833385 | Eh |
| Nuclear Repulsion | 656.37333391 | Eh |
Report data
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