GENERAL INFO
| Title: | /9H2O/9Agua-BF3/acidity/water CONF4_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/497827 |
| 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 | O5 | 1.451552 |
| B1 | F2 | 1.403680 |
| B1 | F4 | 1.402685 |
| B1 | F3 | 1.413071 |
| O5 | H6 | 0.962748 |
| H7 | O18 | 0.977164 |
| H8 | O16 | 0.982088 |
| H9 | O20 | 0.981694 |
| O10 | H14 | 0.977343 |
| O10 | H11 | 0.978185 |
| O12 | H15 | 0.964996 |
| O12 | H13 | 0.987171 |
| O16 | H17 | 0.962407 |
| O18 | H19 | 0.973009 |
| O20 | H21 | 0.963341 |
| O22 | H23 | 0.962933 |
| O22 | H24 | 0.982827 |
| O25 | H27 | 0.962210 |
| O25 | H26 | 0.979364 |
| O28 | H30 | 0.962702 |
| O28 | H29 | 0.983419 |
Solvation input
| CPCM Dielectric | -0.12970179Eh |
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 | -1010.14584724 | Eh |
| Nuclear Repulsion | 1075.17747941 | Eh |
| Electronic Energy | -2085.32332665 | Eh |
| One Electron Energy | -3559.01122396 | Eh |
| Two Electron Energy | 1473.68789731 | Eh |
| Potential Energy | -2014.09325528 | Eh |
| Kinetic Energy | 1003.94740803 | Eh |
| Virial Ratio | 2.00617407 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.61681 | -9.79148 | -0.17467 |
| y | 13.57962 | -14.75275 | -1.17313 |
| z | 0.60033 | 1.40056 | 2.00090 |
| μ [Debye] | 5.91224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14584724 | Eh |
| Dispersion correction | -0.01317075 | Eh |
| Final Single Point Energy | -1010.05734154 | Eh |
| CPCM Dielectric | -0.12970179 | Eh |
| Nuclear Repulsion | 1075.17747941 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.452007 |
| B1 | F2 | 1.403927 |
| B1 | F4 | 1.402492 |
| B1 | F3 | 1.413191 |
| O5 | H6 | 0.962862 |
| H7 | O18 | 0.976909 |
| H8 | O16 | 0.982023 |
| H9 | O20 | 0.981453 |
| O10 | H14 | 0.977404 |
| O10 | H11 | 0.978231 |
| O12 | H15 | 0.962947 |
| O12 | H13 | 0.986644 |
| O16 | H17 | 0.962352 |
| O18 | H19 | 0.972899 |
| O20 | H21 | 0.962990 |
| O22 | H23 | 0.962049 |
| O22 | H24 | 0.982881 |
| O25 | H27 | 0.962334 |
| O25 | H26 | 0.979318 |
| O28 | H30 | 0.962204 |
| O28 | H29 | 0.983520 |
Solvation input
| CPCM Dielectric | -0.12979865Eh |
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 | -1010.14579861 | Eh |
| Nuclear Repulsion | 1075.11140335 | Eh |
| Electronic Energy | -2085.25720197 | Eh |
| One Electron Energy | -3558.87644661 | Eh |
| Two Electron Energy | 1473.61924465 | Eh |
| Potential Energy | -2014.10220406 | Eh |
| Kinetic Energy | 1003.95640545 | Eh |
| Virial Ratio | 2.00616500 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.64045 | -9.81163 | -0.17118 |
| y | 13.59371 | -14.75745 | -1.16374 |
| z | 0.59299 | 1.40878 | 2.00176 |
| μ [Debye] | 5.90149 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14579861 | Eh |
| Dispersion correction | -0.01316913 | Eh |
| Final Single Point Energy | -1010.05734824 | Eh |
| CPCM Dielectric | -0.12979865 | Eh |
| Nuclear Repulsion | 1075.11140335 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.452007 |
| B1 | F2 | 1.403927 |
| B1 | F4 | 1.402492 |
| B1 | F3 | 1.413191 |
| O5 | H6 | 0.962862 |
| H7 | O18 | 0.976909 |
| H8 | O16 | 0.982023 |
| H9 | O20 | 0.981453 |
| O10 | H14 | 0.977404 |
| O10 | H11 | 0.978231 |
| O12 | H15 | 0.962947 |
| O12 | H13 | 0.986644 |
| O16 | H17 | 0.962352 |
| O18 | H19 | 0.972899 |
| O20 | H21 | 0.962990 |
| O22 | H23 | 0.962049 |
| O22 | H24 | 0.982881 |
| O25 | H27 | 0.962334 |
| O25 | H26 | 0.979318 |
| O28 | H30 | 0.962204 |
| O28 | H29 | 0.983520 |
Solvation input
| CPCM Dielectric | -0.12980022Eh |
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 | -1010.14577550 | Eh |
| Nuclear Repulsion | 1075.11140335 | Eh |
| Electronic Energy | -2085.25717885 | Eh |
| One Electron Energy | -3558.87506024 | Eh |
| Two Electron Energy | 1473.61788139 | Eh |
| Potential Energy | -2014.10071266 | Eh |
| Kinetic Energy | 1003.95493716 | Eh |
| Virial Ratio | 2.00616645 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.64045 | -9.81177 | -0.17132 |
| y | 13.59371 | -14.75751 | -1.16380 |
| z | 0.59299 | 1.40891 | 2.00190 |
| μ [Debye] | 5.90189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.1457755 | Eh |
| Dispersion correction | -0.01316913 | Eh |
| Final Single Point Energy | -1010.05732512 | Eh |
| CPCM Dielectric | -0.12980022 | Eh |
| Nuclear Repulsion | 1075.11140335 | Eh |
Report data
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