GENERAL INFO
| Title: | /9H2O/9Agua-BF3/acidity/water CONF9_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/497861 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H17BF3O9 |
| 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 | F3 | 1.410004 |
| B1 | O5 | 1.435695 |
| B1 | F4 | 1.412687 |
| B1 | F2 | 1.420410 |
| O5 | H6 | 0.979970 |
| H7 | O18 | 0.964210 |
| H8 | O16 | 0.981618 |
| H9 | O20 | 0.984570 |
| O10 | H11 | 0.983075 |
| O10 | H14 | 0.963383 |
| O12 | H13 | 0.969791 |
| O12 | H15 | 0.982026 |
| O16 | H17 | 0.967200 |
| O18 | H19 | 0.985758 |
| O20 | H21 | 0.963568 |
| O22 | H24 | 0.966225 |
| O22 | H23 | 0.980118 |
| O25 | H26 | 0.981206 |
| O25 | H27 | 0.964874 |
| O28 | H30 | 0.962826 |
| O28 | H29 | 0.983533 |
Solvation input
| CPCM Dielectric | -0.12358589Eh |
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 | -1010.14889432 | Eh |
| Nuclear Repulsion | 1070.62994356 | Eh |
| Electronic Energy | -2080.77883788 | Eh |
| One Electron Energy | -3550.61950808 | Eh |
| Two Electron Energy | 1469.84067020 | Eh |
| Potential Energy | -2014.05101090 | Eh |
| Kinetic Energy | 1003.90211657 | Eh |
| Virial Ratio | 2.00622250 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.02655 | -9.29385 | 0.73270 |
| y | 13.13982 | -13.26762 | -0.12780 |
| z | -2.78576 | 4.03265 | 1.24690 |
| μ [Debye] | 3.69037 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14889432 | Eh |
| Dispersion correction | -0.01320175 | Eh |
| Final Single Point Energy | -1010.0564172 | Eh |
| CPCM Dielectric | -0.12358589 | Eh |
| Nuclear Repulsion | 1070.62994356 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.409804 |
| B1 | O5 | 1.435918 |
| B1 | F4 | 1.412809 |
| B1 | F2 | 1.420691 |
| O5 | H6 | 0.979142 |
| H7 | O18 | 0.962515 |
| H8 | O16 | 0.981566 |
| H9 | O20 | 0.984435 |
| O10 | H11 | 0.982859 |
| O10 | H14 | 0.962618 |
| O12 | H13 | 0.969810 |
| O12 | H15 | 0.981552 |
| O16 | H17 | 0.966675 |
| O18 | H19 | 0.985506 |
| O20 | H21 | 0.963590 |
| O22 | H24 | 0.963097 |
| O22 | H23 | 0.978362 |
| O25 | H26 | 0.980045 |
| O25 | H27 | 0.963564 |
| O28 | H30 | 0.963013 |
| O28 | H29 | 0.983468 |
Solvation input
| CPCM Dielectric | -0.12369701Eh |
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 | -1010.14876194 | Eh |
| Nuclear Repulsion | 1070.53773774 | Eh |
| Electronic Energy | -2080.68649968 | Eh |
| One Electron Energy | -3550.42885149 | Eh |
| Two Electron Energy | 1469.74235181 | Eh |
| Potential Energy | -2014.07409748 | Eh |
| Kinetic Energy | 1003.92533554 | Eh |
| Virial Ratio | 2.00619909 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.04942 | -9.31101 | 0.73841 |
| y | 13.18251 | -13.28338 | -0.10087 |
| z | -2.76640 | 4.02390 | 1.25750 |
| μ [Debye] | 3.71548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14876194 | Eh |
| Dispersion correction | -0.01319648 | Eh |
| Final Single Point Energy | -1010.05643503 | Eh |
| CPCM Dielectric | -0.12369701 | Eh |
| Nuclear Repulsion | 1070.53773774 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F3 | 1.409804 |
| B1 | O5 | 1.435918 |
| B1 | F4 | 1.412809 |
| B1 | F2 | 1.420691 |
| O5 | H6 | 0.979142 |
| H7 | O18 | 0.962515 |
| H8 | O16 | 0.981566 |
| H9 | O20 | 0.984435 |
| O10 | H11 | 0.982859 |
| O10 | H14 | 0.962618 |
| O12 | H13 | 0.969810 |
| O12 | H15 | 0.981552 |
| O16 | H17 | 0.966675 |
| O18 | H19 | 0.985506 |
| O20 | H21 | 0.963590 |
| O22 | H24 | 0.963097 |
| O22 | H23 | 0.978362 |
| O25 | H26 | 0.980045 |
| O25 | H27 | 0.963564 |
| O28 | H30 | 0.963013 |
| O28 | H29 | 0.983468 |
Solvation input
| CPCM Dielectric | -0.12369905Eh |
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 | -1010.14869248 | Eh |
| Nuclear Repulsion | 1070.53773774 | Eh |
| Electronic Energy | -2080.68643022 | Eh |
| One Electron Energy | -3550.42526868 | Eh |
| Two Electron Energy | 1469.73883846 | Eh |
| Potential Energy | -2014.06943986 | Eh |
| Kinetic Energy | 1003.92074739 | Eh |
| Virial Ratio | 2.00620362 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.04942 | -9.31105 | 0.73836 |
| y | 13.18251 | -13.28302 | -0.10051 |
| z | -2.76640 | 4.02415 | 1.25775 |
| μ [Debye] | 3.71591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14869248 | Eh |
| Dispersion correction | -0.01319648 | Eh |
| Final Single Point Energy | -1010.05636557 | Eh |
| CPCM Dielectric | -0.12369905 | Eh |
| Nuclear Repulsion | 1070.53773774 | Eh |
Report data
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