GENERAL INFO
| Title: | /9H2O/9Agua-BF3/acidity/water CONF2_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/497796 |
| 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 | F4 | 1.406042 |
| B1 | F3 | 1.411220 |
| B1 | F2 | 1.409377 |
| B1 | O5 | 1.450827 |
| O5 | H6 | 0.963080 |
| H7 | O18 | 0.962335 |
| H8 | O16 | 0.984668 |
| H9 | O20 | 0.983987 |
| O10 | H14 | 0.972942 |
| O10 | H11 | 0.977973 |
| O12 | H15 | 0.974849 |
| O12 | H13 | 0.978137 |
| O16 | H17 | 0.961800 |
| O18 | H19 | 0.980990 |
| O20 | H21 | 0.962511 |
| O22 | H24 | 0.982350 |
| O22 | H23 | 0.962896 |
| O25 | H27 | 0.963070 |
| O25 | H26 | 0.980625 |
| O28 | H30 | 0.962707 |
| O28 | H29 | 0.982211 |
Solvation input
| CPCM Dielectric | -0.12845835Eh |
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 | -1010.14574144 | Eh |
| Nuclear Repulsion | 1061.25686671 | Eh |
| Electronic Energy | -2071.40260815 | Eh |
| One Electron Energy | -3530.15915834 | Eh |
| Two Electron Energy | 1458.75655019 | Eh |
| Potential Energy | -2014.09012772 | Eh |
| Kinetic Energy | 1003.94438628 | Eh |
| Virial Ratio | 2.00617699 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.12143 | -11.42793 | -0.30650 |
| y | 14.68444 | -14.87783 | -0.19339 |
| z | 4.52495 | -5.19570 | -0.67076 |
| μ [Debye] | 1.93787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14574144 | Eh |
| Dispersion correction | -0.01313074 | Eh |
| Final Single Point Energy | -1010.05696946 | Eh |
| CPCM Dielectric | -0.12845835 | Eh |
| Nuclear Repulsion | 1061.25686671 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.406154 |
| B1 | F3 | 1.411198 |
| B1 | F2 | 1.409489 |
| B1 | O5 | 1.450837 |
| O5 | H6 | 0.963100 |
| H7 | O18 | 0.962272 |
| H8 | O16 | 0.984794 |
| H9 | O20 | 0.984104 |
| O10 | H14 | 0.972900 |
| O10 | H11 | 0.977972 |
| O12 | H15 | 0.974641 |
| O12 | H13 | 0.978353 |
| O16 | H17 | 0.961865 |
| O18 | H19 | 0.980937 |
| O20 | H21 | 0.962519 |
| O22 | H24 | 0.982488 |
| O22 | H23 | 0.962951 |
| O25 | H27 | 0.963069 |
| O25 | H26 | 0.980801 |
| O28 | H30 | 0.962943 |
| O28 | H29 | 0.982469 |
Solvation input
| CPCM Dielectric | -0.12839209Eh |
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 | -1010.14574039 | Eh |
| Nuclear Repulsion | 1061.18455157 | Eh |
| Electronic Energy | -2071.33029197 | Eh |
| One Electron Energy | -3530.01293860 | Eh |
| Two Electron Energy | 1458.68264663 | Eh |
| Potential Energy | -2014.08683620 | Eh |
| Kinetic Energy | 1003.94109580 | Eh |
| Virial Ratio | 2.00618029 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.13634 | -11.43552 | -0.29918 |
| y | 14.68394 | -14.87306 | -0.18912 |
| z | 4.53457 | -5.19356 | -0.65898 |
| μ [Debye] | 1.90132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14574039 | Eh |
| Dispersion correction | -0.01312928 | Eh |
| Final Single Point Energy | -1010.05697442 | Eh |
| CPCM Dielectric | -0.12839209 | Eh |
| Nuclear Repulsion | 1061.18455157 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.406154 |
| B1 | F3 | 1.411198 |
| B1 | F2 | 1.409489 |
| B1 | O5 | 1.450837 |
| O5 | H6 | 0.963100 |
| H7 | O18 | 0.962272 |
| H8 | O16 | 0.984794 |
| H9 | O20 | 0.984104 |
| O10 | H14 | 0.972900 |
| O10 | H11 | 0.977972 |
| O12 | H15 | 0.974641 |
| O12 | H13 | 0.978353 |
| O16 | H17 | 0.961865 |
| O18 | H19 | 0.980937 |
| O20 | H21 | 0.962519 |
| O22 | H24 | 0.982488 |
| O22 | H23 | 0.962951 |
| O25 | H27 | 0.963069 |
| O25 | H26 | 0.980801 |
| O28 | H30 | 0.962943 |
| O28 | H29 | 0.982469 |
Solvation input
| CPCM Dielectric | -0.12840252Eh |
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 | -1010.14577187 | Eh |
| Nuclear Repulsion | 1061.18455157 | Eh |
| Electronic Energy | -2071.33032344 | Eh |
| One Electron Energy | -3530.01316575 | Eh |
| Two Electron Energy | 1458.68284231 | Eh |
| Potential Energy | -2014.08707109 | Eh |
| Kinetic Energy | 1003.94129922 | Eh |
| Virial Ratio | 2.00618011 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.13634 | -11.43535 | -0.29901 |
| y | 14.68394 | -14.87316 | -0.18921 |
| z | 4.53457 | -5.19398 | -0.65941 |
| μ [Debye] | 1.90215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14577187 | Eh |
| Dispersion correction | -0.01312928 | Eh |
| Final Single Point Energy | -1010.0570059 | Eh |
| CPCM Dielectric | -0.12840252 | Eh |
| Nuclear Repulsion | 1061.18455157 | Eh |
Report data
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