GENERAL INFO
| Title: | /6H2O/6Agua-BF3/water CONF113_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498121 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H12BF3O6 |
| 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 | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.392562 |
| B1 | F4 | 1.389670 |
| B1 | O5 | 1.507088 |
| B1 | F2 | 1.388440 |
| O5 | H6 | 1.039421 |
| O5 | H7 | 1.025578 |
| H8 | O19 | 0.982908 |
| H9 | O17 | 0.963171 |
| H10 | O21 | 0.972536 |
| O11 | H15 | 0.964123 |
| O11 | H12 | 0.999380 |
| O13 | H16 | 0.964117 |
| O13 | H14 | 0.991432 |
| O17 | H18 | 0.962994 |
| O19 | H20 | 0.962697 |
| O21 | H22 | 0.962790 |
Solvation input
| CPCM Dielectric | -0.07332132Eh |
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 | -781.72708549 | Eh |
| Nuclear Repulsion | 657.41067637 | Eh |
| Electronic Energy | -1439.13776186 | Eh |
| One Electron Energy | -2393.53402811 | Eh |
| Two Electron Energy | 954.39626625 | Eh |
| Potential Energy | -1558.64256504 | Eh |
| Kinetic Energy | 776.91547955 | Eh |
| Virial Ratio | 2.00619322 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.61213 | 17.95558 | -3.65655 |
| y | -0.91104 | 1.43604 | 0.52500 |
| z | 0.46718 | 0.44539 | 0.91257 |
| μ [Debye] | 9.67179 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.72708549 | Eh |
| Dispersion correction | -0.00805223 | Eh |
| Final Single Point Energy | -781.66278589 | Eh |
| CPCM Dielectric | -0.07332132 | Eh |
| Nuclear Repulsion | 657.41067637 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.392586 |
| B1 | F4 | 1.389659 |
| B1 | O5 | 1.507009 |
| B1 | F2 | 1.388593 |
| O5 | H6 | 1.039206 |
| O5 | H7 | 1.025646 |
| H8 | O19 | 0.982821 |
| H9 | O17 | 0.963132 |
| H10 | O21 | 0.972944 |
| O11 | H15 | 0.964092 |
| O11 | H12 | 0.999251 |
| O13 | H16 | 0.963956 |
| O13 | H14 | 0.991154 |
| O17 | H18 | 0.962955 |
| O19 | H20 | 0.962727 |
| O21 | H22 | 0.962634 |
Solvation input
| CPCM Dielectric | -0.07330559Eh |
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 | -781.72710232 | Eh |
| Nuclear Repulsion | 657.44591016 | Eh |
| Electronic Energy | -1439.17301248 | Eh |
| One Electron Energy | -2393.59360306 | Eh |
| Two Electron Energy | 954.42059058 | Eh |
| Potential Energy | -1558.64348418 | Eh |
| Kinetic Energy | 776.91638186 | Eh |
| Virial Ratio | 2.00619207 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.59321 | 17.94911 | -3.64410 |
| y | -0.90461 | 1.43697 | 0.53237 |
| z | 0.46898 | 0.44423 | 0.91321 |
| μ [Debye] | 9.64437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.72710232 | Eh |
| Dispersion correction | -0.00805398 | Eh |
| Final Single Point Energy | -781.66278645 | Eh |
| CPCM Dielectric | -0.07330559 | Eh |
| Nuclear Repulsion | 657.44591016 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.392586 |
| B1 | F4 | 1.389659 |
| B1 | O5 | 1.507009 |
| B1 | F2 | 1.388593 |
| O5 | H6 | 1.039206 |
| O5 | H7 | 1.025646 |
| H8 | O19 | 0.982821 |
| H9 | O17 | 0.963132 |
| H10 | O21 | 0.972944 |
| O11 | H15 | 0.964092 |
| O11 | H12 | 0.999251 |
| O13 | H16 | 0.963956 |
| O13 | H14 | 0.991154 |
| O17 | H18 | 0.962955 |
| O19 | H20 | 0.962727 |
| O21 | H22 | 0.962634 |
Solvation input
| CPCM Dielectric | -0.07329651Eh |
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 | -781.72709105 | Eh |
| Nuclear Repulsion | 657.44591016 | Eh |
| Electronic Energy | -1439.17300121 | Eh |
| One Electron Energy | -2393.59376046 | Eh |
| Two Electron Energy | 954.42075925 | Eh |
| Potential Energy | -1558.64329787 | Eh |
| Kinetic Energy | 776.91620682 | Eh |
| Virial Ratio | 2.00619228 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.59321 | 17.94873 | -3.64448 |
| y | -0.90461 | 1.43691 | 0.53230 |
| z | 0.46898 | 0.44411 | 0.91309 |
| μ [Debye] | 9.64522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.72709105 | Eh |
| Dispersion correction | -0.00805398 | Eh |
| Final Single Point Energy | -781.66277519 | Eh |
| CPCM Dielectric | -0.07329651 | Eh |
| Nuclear Repulsion | 657.44591016 | Eh |
Report data
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