GENERAL INFO
| Title: | /6H2O/6Agua-BF3/water CONF48_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498133 |
| 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 | O5 | 1.513745 |
| B1 | F4 | 1.384871 |
| B1 | F3 | 1.394751 |
| B1 | F2 | 1.385500 |
| O5 | H7 | 1.042739 |
| O5 | H6 | 1.021117 |
| H8 | O19 | 0.993086 |
| H9 | O17 | 0.962922 |
| H10 | O21 | 0.963078 |
| O11 | H12 | 0.988685 |
| O11 | H15 | 0.964160 |
| O13 | H14 | 0.963240 |
| O13 | H16 | 0.977332 |
| O17 | H18 | 0.987246 |
| O19 | H20 | 0.963995 |
| O21 | H22 | 0.972281 |
Solvation input
| CPCM Dielectric | -0.07087728Eh |
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 | -781.73520108 | Eh |
| Nuclear Repulsion | 677.60779459 | Eh |
| Electronic Energy | -1459.34299567 | Eh |
| One Electron Energy | -2433.61279933 | Eh |
| Two Electron Energy | 974.26980366 | Eh |
| Potential Energy | -1558.63362862 | Eh |
| Kinetic Energy | 776.89842754 | Eh |
| Virial Ratio | 2.00622575 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.14266 | 20.24675 | -3.89591 |
| y | -4.60876 | 4.04309 | -0.56568 |
| z | -1.30677 | 1.76530 | 0.45853 |
| μ [Debye] | 10.07411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.73520108 | Eh |
| Dispersion correction | -0.00880247 | Eh |
| Final Single Point Energy | -781.6661883 | Eh |
| CPCM Dielectric | -0.07087728 | Eh |
| Nuclear Repulsion | 677.60779459 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.513512 |
| B1 | F4 | 1.385356 |
| B1 | F3 | 1.395133 |
| B1 | F2 | 1.385494 |
| O5 | H7 | 1.042613 |
| O5 | H6 | 1.021155 |
| H8 | O19 | 0.993075 |
| H9 | O17 | 0.962857 |
| H10 | O21 | 0.962637 |
| O11 | H12 | 0.988814 |
| O11 | H15 | 0.964073 |
| O13 | H14 | 0.963348 |
| O13 | H16 | 0.977484 |
| O17 | H18 | 0.987280 |
| O19 | H20 | 0.964072 |
| O21 | H22 | 0.972214 |
Solvation input
| CPCM Dielectric | -0.07089138Eh |
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 | -781.73522842 | Eh |
| Nuclear Repulsion | 677.59091079 | Eh |
| Electronic Energy | -1459.32613921 | Eh |
| One Electron Energy | -2433.57784049 | Eh |
| Two Electron Energy | 974.25170128 | Eh |
| Potential Energy | -1558.63259459 | Eh |
| Kinetic Energy | 776.89736617 | Eh |
| Virial Ratio | 2.00622716 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.15927 | 20.24893 | -3.91034 |
| y | -4.61034 | 4.04464 | -0.56571 |
| z | -1.31769 | 1.76562 | 0.44792 |
| μ [Debye] | 10.10711 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.73522842 | Eh |
| Dispersion correction | -0.00880317 | Eh |
| Final Single Point Energy | -781.66619166 | Eh |
| CPCM Dielectric | -0.07089138 | Eh |
| Nuclear Repulsion | 677.59091079 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.513512 |
| B1 | F4 | 1.385356 |
| B1 | F3 | 1.395133 |
| B1 | F2 | 1.385494 |
| O5 | H7 | 1.042613 |
| O5 | H6 | 1.021155 |
| H8 | O19 | 0.993075 |
| H9 | O17 | 0.962857 |
| H10 | O21 | 0.962637 |
| O11 | H12 | 0.988814 |
| O11 | H15 | 0.964073 |
| O13 | H14 | 0.963348 |
| O13 | H16 | 0.977484 |
| O17 | H18 | 0.987280 |
| O19 | H20 | 0.964072 |
| O21 | H22 | 0.972214 |
Solvation input
| CPCM Dielectric | -0.07089624Eh |
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 | -781.73522561 | Eh |
| Nuclear Repulsion | 677.59091079 | Eh |
| Electronic Energy | -1459.32613639 | Eh |
| One Electron Energy | -2433.57733437 | Eh |
| Two Electron Energy | 974.25119797 | Eh |
| Potential Energy | -1558.63242306 | Eh |
| Kinetic Energy | 776.89719746 | Eh |
| Virial Ratio | 2.00622737 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.15927 | 20.24906 | -3.91021 |
| y | -4.61034 | 4.04493 | -0.56542 |
| z | -1.31769 | 1.76561 | 0.44792 |
| μ [Debye] | 10.10666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.73522561 | Eh |
| Dispersion correction | -0.00880317 | Eh |
| Final Single Point Energy | -781.66618884 | Eh |
| CPCM Dielectric | -0.07089624 | Eh |
| Nuclear Repulsion | 677.59091079 | Eh |
Report data
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