GENERAL INFO
| Title: | /7H2O/7H2O-BF3/water CONF98_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/496509 |
| 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 | H3 | 1.039660 |
| O1 | H2 | 1.034736 |
| O1 | H8 | 1.018750 |
| H4 | O11 | 0.992090 |
| O5 | H9 | 0.967390 |
| O5 | H6 | 0.963438 |
| O7 | H10 | 0.963028 |
| O7 | B22 | 1.452959 |
| O11 | H12 | 0.963963 |
| O13 | H14 | 0.963820 |
| O13 | H15 | 0.980960 |
| O16 | H18 | 0.990246 |
| O16 | H17 | 0.963389 |
| O19 | H21 | 0.962670 |
| O19 | H20 | 0.965178 |
| B22 | F24 | 1.421708 |
| B22 | F25 | 1.393675 |
| B22 | F23 | 1.411131 |
Solvation input
| CPCM Dielectric | -0.06937414Eh |
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 | -858.02152012 | Eh |
| Nuclear Repulsion | 799.57051824 | Eh |
| Electronic Energy | -1657.59203836 | Eh |
| One Electron Energy | -2782.06349326 | Eh |
| Two Electron Energy | 1124.47145490 | Eh |
| Potential Energy | -1710.71586566 | Eh |
| Kinetic Energy | 852.69434555 | Eh |
| Virial Ratio | 2.00624746 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.09277 | -9.91542 | 0.17735 |
| y | 6.92506 | -5.06759 | 1.85747 |
| z | 7.66015 | -7.79152 | -0.13137 |
| μ [Debye] | 4.75453 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -858.02152012 | Eh |
| Dispersion correction | -0.00975445 | Eh |
| Final Single Point Energy | -857.94764979 | Eh |
| CPCM Dielectric | -0.06937414 | Eh |
| Nuclear Repulsion | 799.57051824 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 1.039819 |
| O1 | H2 | 1.034849 |
| O1 | H8 | 1.018915 |
| H4 | O11 | 0.992265 |
| O5 | H9 | 0.967467 |
| O5 | H6 | 0.963327 |
| O7 | H10 | 0.963091 |
| O7 | B22 | 1.452796 |
| O11 | H12 | 0.964095 |
| O13 | H14 | 0.963745 |
| O13 | H15 | 0.980816 |
| O16 | H18 | 0.990410 |
| O16 | H17 | 0.963668 |
| O19 | H21 | 0.962911 |
| O19 | H20 | 0.965087 |
| B22 | F24 | 1.420728 |
| B22 | F25 | 1.394337 |
| B22 | F23 | 1.411347 |
Solvation input
| CPCM Dielectric | -0.06932637Eh |
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 | -858.02144361 | Eh |
| Nuclear Repulsion | 799.37350416 | Eh |
| Electronic Energy | -1657.39494777 | Eh |
| One Electron Energy | -2781.69642243 | Eh |
| Two Electron Energy | 1124.30147466 | Eh |
| Potential Energy | -1710.71453784 | Eh |
| Kinetic Energy | 852.69309423 | Eh |
| Virial Ratio | 2.00624885 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.09888 | -9.92370 | 0.17518 |
| y | 6.92364 | -5.06758 | 1.85606 |
| z | 7.66120 | -7.79273 | -0.13153 |
| μ [Debye] | 4.75048 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -858.02144361 | Eh |
| Dispersion correction | -0.00974454 | Eh |
| Final Single Point Energy | -857.9476546 | Eh |
| CPCM Dielectric | -0.06932637 | Eh |
| Nuclear Repulsion | 799.37350416 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 1.039819 |
| O1 | H2 | 1.034849 |
| O1 | H8 | 1.018915 |
| H4 | O11 | 0.992265 |
| O5 | H9 | 0.967467 |
| O5 | H6 | 0.963327 |
| O7 | H10 | 0.963091 |
| O7 | B22 | 1.452796 |
| O11 | H12 | 0.964095 |
| O13 | H14 | 0.963745 |
| O13 | H15 | 0.980816 |
| O16 | H18 | 0.990410 |
| O16 | H17 | 0.963668 |
| O19 | H21 | 0.962911 |
| O19 | H20 | 0.965087 |
| B22 | F24 | 1.420728 |
| B22 | F25 | 1.394337 |
| B22 | F23 | 1.411347 |
Solvation input
| CPCM Dielectric | -0.06933749Eh |
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 | -858.02151066 | Eh |
| Nuclear Repulsion | 799.37350416 | Eh |
| Electronic Energy | -1657.39501482 | Eh |
| One Electron Energy | -2781.69682248 | Eh |
| Two Electron Energy | 1124.30180767 | Eh |
| Potential Energy | -1710.71510216 | Eh |
| Kinetic Energy | 852.69359150 | Eh |
| Virial Ratio | 2.00624834 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.09888 | -9.92387 | 0.17501 |
| y | 6.92364 | -5.06740 | 1.85623 |
| z | 7.66120 | -7.79278 | -0.13158 |
| μ [Debye] | 4.75088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -858.02151066 | Eh |
| Dispersion correction | -0.00974454 | Eh |
| Final Single Point Energy | -857.94772165 | Eh |
| CPCM Dielectric | -0.06933749 | Eh |
| Nuclear Repulsion | 799.37350416 | Eh |
Report data
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