GENERAL INFO
| Title: | /6H2O/6Agua-BF3/basicity/water CONF77_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498334 |
| 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 | 1.394575 |
| B1 | F3 | 1.390509 |
| B1 | F2 | 1.447191 |
| B1 | O5 | 1.448499 |
| O5 | H23 | 0.964648 |
| H6 | O13 | 1.031529 |
| H7 | O11 | 0.970910 |
| H8 | O19 | 0.966702 |
| H9 | O17 | 0.964893 |
| H10 | O21 | 0.964984 |
| O11 | H12 | 0.995989 |
| O11 | H15 | 1.098708 |
| O13 | H14 | 1.023266 |
| O13 | H16 | 1.023680 |
| H15 | O19 | 1.333182 |
| O17 | H18 | 0.964922 |
| O19 | H20 | 0.967559 |
| O21 | H22 | 0.964506 |
Solvation input
| CPCM Dielectric | -0.15317598Eh |
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 | -782.16238330 | Eh |
| Nuclear Repulsion | 672.02382201 | Eh |
| Electronic Energy | -1454.18620532 | Eh |
| One Electron Energy | -2408.91224147 | Eh |
| Two Electron Energy | 954.72603615 | Eh |
| Potential Energy | -1559.38699790 | Eh |
| Kinetic Energy | 777.22461459 | Eh |
| Virial Ratio | 2.00635308 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.71560 | 4.90880 | 1.19321 |
| y | 7.95040 | -6.27486 | 1.67554 |
| z | 7.52654 | -6.21395 | 1.31259 |
| μ [Debye] | 6.20224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.1623833 | Eh |
| Dispersion correction | -0.00784946 | Eh |
| Final Single Point Energy | -782.10002335 | Eh |
| CPCM Dielectric | -0.15317598 | Eh |
| Nuclear Repulsion | 672.02382201 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.394765 |
| B1 | F3 | 1.390324 |
| B1 | F2 | 1.447317 |
| B1 | O5 | 1.448209 |
| O5 | H23 | 0.963966 |
| H6 | O13 | 1.031071 |
| H7 | O11 | 0.970656 |
| H8 | O19 | 0.966746 |
| H9 | O17 | 0.964591 |
| H10 | O21 | 0.964755 |
| O11 | H12 | 0.996421 |
| O11 | H15 | 1.098408 |
| O13 | H14 | 1.023177 |
| O13 | H16 | 1.023595 |
| H15 | O19 | 1.333033 |
| O17 | H18 | 0.964272 |
| O19 | H20 | 0.967335 |
| O21 | H22 | 0.964668 |
Solvation input
| CPCM Dielectric | -0.15309108Eh |
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 | -782.16239697 | Eh |
| Nuclear Repulsion | 672.15487082 | Eh |
| Electronic Energy | -1454.31726778 | Eh |
| One Electron Energy | -2409.16411408 | Eh |
| Two Electron Energy | 954.84684630 | Eh |
| Potential Energy | -1559.39180770 | Eh |
| Kinetic Energy | 777.22941073 | Eh |
| Virial Ratio | 2.00634689 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.69154 | 4.89358 | 1.20203 |
| y | 7.94443 | -6.28285 | 1.66158 |
| z | 7.47760 | -6.17092 | 1.30668 |
| μ [Debye] | 6.18089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16239697 | Eh |
| Dispersion correction | -0.007853 | Eh |
| Final Single Point Energy | -782.10003079 | Eh |
| CPCM Dielectric | -0.15309108 | Eh |
| Nuclear Repulsion | 672.15487082 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.394765 |
| B1 | F3 | 1.390324 |
| B1 | F2 | 1.447317 |
| B1 | O5 | 1.448209 |
| O5 | H23 | 0.963966 |
| H6 | O13 | 1.031071 |
| H7 | O11 | 0.970656 |
| H8 | O19 | 0.966746 |
| H9 | O17 | 0.964591 |
| H10 | O21 | 0.964755 |
| O11 | H12 | 0.996421 |
| O11 | H15 | 1.098408 |
| O13 | H14 | 1.023177 |
| O13 | H16 | 1.023595 |
| H15 | O19 | 1.333033 |
| O17 | H18 | 0.964272 |
| O19 | H20 | 0.967335 |
| O21 | H22 | 0.964668 |
Solvation input
| CPCM Dielectric | -0.15309173Eh |
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 | -782.16241139 | Eh |
| Nuclear Repulsion | 672.15487082 | Eh |
| Electronic Energy | -1454.31728220 | Eh |
| One Electron Energy | -2409.16494756 | Eh |
| Two Electron Energy | 954.84766535 | Eh |
| Potential Energy | -1559.39273034 | Eh |
| Kinetic Energy | 777.23031895 | Eh |
| Virial Ratio | 2.00634573 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.69154 | 4.89360 | 1.20206 |
| y | 7.94443 | -6.28278 | 1.66165 |
| z | 7.47760 | -6.17104 | 1.30656 |
| μ [Debye] | 6.18088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16241139 | Eh |
| Dispersion correction | -0.007853 | Eh |
| Final Single Point Energy | -782.10004521 | Eh |
| CPCM Dielectric | -0.15309173 | Eh |
| Nuclear Repulsion | 672.15487082 | Eh |
Report data
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