GENERAL INFO
| Title: | /7H2O/7H2O-BF3/water CONF147_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/496371 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H14BF3O7 |
| 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 |
|---|---|---|
| O1 | H2 | 1.024767 |
| O1 | H3 | 1.034054 |
| O1 | H8 | 1.036133 |
| H4 | O11 | 0.963215 |
| O5 | H6 | 0.962608 |
| O5 | H9 | 0.985496 |
| O7 | H10 | 0.980953 |
| O7 | B22 | 1.453888 |
| O11 | H12 | 0.983637 |
| O13 | H14 | 0.964091 |
| O13 | H15 | 0.964016 |
| O16 | H18 | 0.964557 |
| O16 | H17 | 0.990094 |
| O19 | H20 | 0.963360 |
| O19 | H21 | 0.966303 |
| B22 | F24 | 1.407421 |
| B22 | F23 | 1.406418 |
| B22 | F25 | 1.410288 |
Solvation input
| CPCM Dielectric | -0.07709589Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
| B | 1.9200 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -858.02188359 | Eh |
| Nuclear Repulsion | 796.53233615 | Eh |
| Electronic Energy | -1654.55421974 | Eh |
| One Electron Energy | -2777.09394399 | Eh |
| Two Electron Energy | 1122.53972425 | Eh |
| Potential Energy | -1710.71050349 | Eh |
| Kinetic Energy | 852.68861990 | Eh |
| Virial Ratio | 2.00625464 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.06618 | -12.56277 | 2.50340 |
| y | 7.38828 | -6.48563 | 0.90266 |
| z | 3.79719 | -1.99495 | 1.80224 |
| μ [Debye] | 8.16938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -858.02188359 | Eh |
| Dispersion correction | -0.00973603 | Eh |
| Final Single Point Energy | -857.94727398 | Eh |
| CPCM Dielectric | -0.07709589 | Eh |
| Nuclear Repulsion | 796.53233615 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H2 | 1.025056 |
| O1 | H3 | 1.034167 |
| O1 | H8 | 1.036035 |
| H4 | O11 | 0.963566 |
| O5 | H6 | 0.962460 |
| O5 | H9 | 0.985299 |
| O7 | H10 | 0.980855 |
| O7 | B22 | 1.453749 |
| O11 | H12 | 0.983601 |
| O13 | H14 | 0.963468 |
| O13 | H15 | 0.963661 |
| O16 | H18 | 0.964321 |
| O16 | H17 | 0.990074 |
| O19 | H20 | 0.963190 |
| O19 | H21 | 0.966402 |
| B22 | F24 | 1.407026 |
| B22 | F23 | 1.406676 |
| B22 | F25 | 1.411153 |
Solvation input
| CPCM Dielectric | -0.07714904Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
| B | 1.9200 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -858.02184354 | Eh |
| Nuclear Repulsion | 796.32671609 | Eh |
| Electronic Energy | -1654.34855963 | Eh |
| One Electron Energy | -2776.67963699 | Eh |
| Two Electron Energy | 1122.33107736 | Eh |
| Potential Energy | -1710.71099455 | Eh |
| Kinetic Energy | 852.68915101 | Eh |
| Virial Ratio | 2.00625397 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.08768 | -12.57976 | 2.50793 |
| y | 7.39577 | -6.49495 | 0.90082 |
| z | 3.82571 | -2.01558 | 1.81013 |
| μ [Debye] | 8.18827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -858.02184354 | Eh |
| Dispersion correction | -0.00973154 | Eh |
| Final Single Point Energy | -857.94729008 | Eh |
| CPCM Dielectric | -0.07714904 | Eh |
| Nuclear Repulsion | 796.32671609 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H2 | 1.025056 |
| O1 | H3 | 1.034167 |
| O1 | H8 | 1.036035 |
| H4 | O11 | 0.963566 |
| O5 | H6 | 0.962460 |
| O5 | H9 | 0.985299 |
| O7 | H10 | 0.980855 |
| O7 | B22 | 1.453749 |
| O11 | H12 | 0.983601 |
| O13 | H14 | 0.963468 |
| O13 | H15 | 0.963661 |
| O16 | H18 | 0.964321 |
| O16 | H17 | 0.990074 |
| O19 | H20 | 0.963190 |
| O19 | H21 | 0.966402 |
| B22 | F24 | 1.407026 |
| B22 | F23 | 1.406676 |
| B22 | F25 | 1.411153 |
Solvation input
| CPCM Dielectric | -0.07714927Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
| B | 1.9200 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -858.02184286 | Eh |
| Nuclear Repulsion | 796.32671609 | Eh |
| Electronic Energy | -1654.34855895 | Eh |
| One Electron Energy | -2776.67970702 | Eh |
| Two Electron Energy | 1122.33114807 | Eh |
| Potential Energy | -1710.71100402 | Eh |
| Kinetic Energy | 852.68916116 | Eh |
| Virial Ratio | 2.00625396 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.08768 | -12.57940 | 2.50828 |
| y | 7.39577 | -6.49491 | 0.90086 |
| z | 3.82571 | -2.01537 | 1.81033 |
| μ [Debye] | 8.18929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -858.02184286 | Eh |
| Dispersion correction | -0.00973154 | Eh |
| Final Single Point Energy | -857.9472894 | Eh |
| CPCM Dielectric | -0.07714927 | Eh |
| Nuclear Repulsion | 796.32671609 | Eh |
Report data
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