GENERAL INFO
| Title: | /6H2O/6Agua-BF3/water CONF53_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498137 |
| 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 | F2 | 1.387418 |
| B1 | O5 | 1.505461 |
| B1 | F3 | 1.386148 |
| B1 | F4 | 1.396959 |
| O5 | H6 | 1.046349 |
| O5 | H7 | 1.030171 |
| H8 | O19 | 0.964428 |
| H9 | O17 | 0.963605 |
| H10 | O21 | 0.963680 |
| O11 | H15 | 0.964296 |
| O11 | H12 | 0.985643 |
| O13 | H14 | 0.996099 |
| O13 | H16 | 0.963651 |
| O17 | H18 | 0.980343 |
| O19 | H20 | 0.963916 |
| O21 | H22 | 0.963070 |
Solvation input
| CPCM Dielectric | -0.06523099Eh |
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 | -781.72401757 | Eh |
| Nuclear Repulsion | 661.61527509 | Eh |
| Electronic Energy | -1443.33929266 | Eh |
| One Electron Energy | -2402.34499895 | Eh |
| Two Electron Energy | 959.00570629 | Eh |
| Potential Energy | -1558.65339948 | Eh |
| Kinetic Energy | 776.92938191 | Eh |
| Virial Ratio | 2.00617126 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.33475 | -5.16099 | 1.17375 |
| y | -8.92459 | 9.03691 | 0.11232 |
| z | -2.64020 | 2.07516 | -0.56505 |
| μ [Debye] | 3.32343 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.72401757 | Eh |
| Dispersion correction | -0.00777102 | Eh |
| Final Single Point Energy | -781.66355791 | Eh |
| CPCM Dielectric | -0.06523099 | Eh |
| Nuclear Repulsion | 661.61527509 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.388670 |
| B1 | O5 | 1.505291 |
| B1 | F3 | 1.386561 |
| B1 | F4 | 1.396209 |
| O5 | H6 | 1.046148 |
| O5 | H7 | 1.030827 |
| H8 | O19 | 0.963552 |
| H9 | O17 | 0.962699 |
| H10 | O21 | 0.963157 |
| O11 | H12 | 0.986717 |
| O11 | H15 | 0.963756 |
| O13 | H14 | 0.996141 |
| O13 | H16 | 0.963948 |
| O17 | H18 | 0.981008 |
| O19 | H20 | 0.963497 |
| O21 | H22 | 0.962884 |
Solvation input
| CPCM Dielectric | -0.06523691Eh |
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 | -781.72397439 | Eh |
| Nuclear Repulsion | 661.45238180 | Eh |
| Electronic Energy | -1443.17635619 | Eh |
| One Electron Energy | -2402.01304841 | Eh |
| Two Electron Energy | 958.83669222 | Eh |
| Potential Energy | -1558.65319205 | Eh |
| Kinetic Energy | 776.92921766 | Eh |
| Virial Ratio | 2.00617142 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.32138 | -5.15179 | 1.16959 |
| y | -8.98315 | 9.09104 | 0.10789 |
| z | -2.60651 | 2.05715 | -0.54936 |
| μ [Debye] | 3.29589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.72397439 | Eh |
| Dispersion correction | -0.00776781 | Eh |
| Final Single Point Energy | -781.66357617 | Eh |
| CPCM Dielectric | -0.06523691 | Eh |
| Nuclear Repulsion | 661.4523818 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.388670 |
| B1 | O5 | 1.505291 |
| B1 | F3 | 1.386561 |
| B1 | F4 | 1.396209 |
| O5 | H6 | 1.046148 |
| O5 | H7 | 1.030827 |
| H8 | O19 | 0.963552 |
| H9 | O17 | 0.962699 |
| H10 | O21 | 0.963157 |
| O11 | H12 | 0.986717 |
| O11 | H15 | 0.963756 |
| O13 | H14 | 0.996141 |
| O13 | H16 | 0.963948 |
| O17 | H18 | 0.981008 |
| O19 | H20 | 0.963497 |
| O21 | H22 | 0.962884 |
Solvation input
| CPCM Dielectric | -0.06523748Eh |
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 | -781.72396891 | Eh |
| Nuclear Repulsion | 661.45238180 | Eh |
| Electronic Energy | -1443.17635071 | Eh |
| One Electron Energy | -2402.01291201 | Eh |
| Two Electron Energy | 958.83656131 | Eh |
| Potential Energy | -1558.65293134 | Eh |
| Kinetic Energy | 776.92896243 | Eh |
| Virial Ratio | 2.00617174 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.32138 | -5.15194 | 1.16944 |
| y | -8.98315 | 9.09121 | 0.10806 |
| z | -2.60651 | 2.05720 | -0.54931 |
| μ [Debye] | 3.29554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.72396891 | Eh |
| Dispersion correction | -0.00776781 | Eh |
| Final Single Point Energy | -781.66357069 | Eh |
| CPCM Dielectric | -0.06523748 | Eh |
| Nuclear Repulsion | 661.4523818 | Eh |
Report data
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