GENERAL INFO
| Title: | /6H2O/6Agua-BF3/acidity/water CONF50_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498547 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H11BF3O6 |
| 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 | O5 | 1.434446 |
| B1 | F4 | 1.416027 |
| B1 | F3 | 1.408308 |
| B1 | F2 | 1.423785 |
| O5 | H6 | 0.977163 |
| H7 | O18 | 0.962213 |
| H8 | O16 | 0.981688 |
| H9 | O20 | 0.962866 |
| O10 | H11 | 0.962790 |
| O10 | H14 | 0.967540 |
| O12 | H13 | 0.986633 |
| O12 | H15 | 0.964072 |
| O16 | H17 | 0.976486 |
| O18 | H19 | 0.985629 |
| O20 | H21 | 0.982728 |
Solvation input
| CPCM Dielectric | -0.12120406Eh |
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 | -781.27653766 | Eh |
| Nuclear Repulsion | 665.25527188 | Eh |
| Electronic Energy | -1446.53180954 | Eh |
| One Electron Energy | -2424.13961471 | Eh |
| Two Electron Energy | 977.60780517 | Eh |
| Potential Energy | -1557.81901900 | Eh |
| Kinetic Energy | 776.54248134 | Eh |
| Virial Ratio | 2.00609633 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.43660 | -15.91203 | 0.52457 |
| y | 5.19972 | -4.08953 | 1.11019 |
| z | 4.83728 | -4.54154 | 0.29574 |
| μ [Debye] | 3.21028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27653766 | Eh |
| Dispersion correction | -0.00824286 | Eh |
| Final Single Point Energy | -781.20989307 | Eh |
| CPCM Dielectric | -0.12120406 | Eh |
| Nuclear Repulsion | 665.25527188 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.434168 |
| B1 | F4 | 1.415634 |
| B1 | F3 | 1.408170 |
| B1 | F2 | 1.423627 |
| O5 | H6 | 0.977005 |
| H7 | O18 | 0.961901 |
| H8 | O16 | 0.981638 |
| H9 | O20 | 0.962657 |
| O10 | H11 | 0.962720 |
| O10 | H14 | 0.967655 |
| O12 | H13 | 0.986791 |
| O12 | H15 | 0.963547 |
| O16 | H17 | 0.976515 |
| O18 | H19 | 0.984965 |
| O20 | H21 | 0.982733 |
Solvation input
| CPCM Dielectric | -0.12127653Eh |
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 | -781.27655322 | Eh |
| Nuclear Repulsion | 665.30182536 | Eh |
| Electronic Energy | -1446.57837857 | Eh |
| One Electron Energy | -2424.24357687 | Eh |
| Two Electron Energy | 977.66519830 | Eh |
| Potential Energy | -1557.82552661 | Eh |
| Kinetic Energy | 776.54897340 | Eh |
| Virial Ratio | 2.00608794 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.44921 | -15.90853 | 0.54068 |
| y | 5.18881 | -4.08974 | 1.09906 |
| z | 4.83441 | -4.54269 | 0.29172 |
| μ [Debye] | 3.20042 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27655322 | Eh |
| Dispersion correction | -0.00824162 | Eh |
| Final Single Point Energy | -781.20991079 | Eh |
| CPCM Dielectric | -0.12127653 | Eh |
| Nuclear Repulsion | 665.30182536 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.434168 |
| B1 | F4 | 1.415634 |
| B1 | F3 | 1.408170 |
| B1 | F2 | 1.423627 |
| O5 | H6 | 0.977005 |
| H7 | O18 | 0.961901 |
| H8 | O16 | 0.981638 |
| H9 | O20 | 0.962657 |
| O10 | H11 | 0.962720 |
| O10 | H14 | 0.967655 |
| O12 | H13 | 0.986791 |
| O12 | H15 | 0.963547 |
| O16 | H17 | 0.976515 |
| O18 | H19 | 0.984965 |
| O20 | H21 | 0.982733 |
Solvation input
| CPCM Dielectric | -0.12127634Eh |
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 | -781.27653296 | Eh |
| Nuclear Repulsion | 665.30182536 | Eh |
| Electronic Energy | -1446.57835832 | Eh |
| One Electron Energy | -2424.24225692 | Eh |
| Two Electron Energy | 977.66389860 | Eh |
| Potential Energy | -1557.82415175 | Eh |
| Kinetic Energy | 776.54761879 | Eh |
| Virial Ratio | 2.00608966 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.44921 | -15.90849 | 0.54072 |
| y | 5.18881 | -4.08981 | 1.09899 |
| z | 4.83441 | -4.54260 | 0.29181 |
| μ [Debye] | 3.20036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -781.27653296 | Eh |
| Dispersion correction | -0.00824162 | Eh |
| Final Single Point Energy | -781.20989054 | Eh |
| CPCM Dielectric | -0.12127634 | Eh |
| Nuclear Repulsion | 665.30182536 | Eh |
Report data
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