GENERAL INFO
| Title: | /9H2O/9Agua-BF3/acidity/water CONF11_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/497778 |
| 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 | 1.444921 |
| B1 | F3 | 1.415599 |
| B1 | F2 | 1.398823 |
| B1 | F4 | 1.412113 |
| O5 | H6 | 0.961608 |
| H7 | O18 | 0.976496 |
| H8 | O16 | 0.989953 |
| H9 | O20 | 0.976604 |
| O10 | H11 | 0.961987 |
| O10 | H14 | 0.962572 |
| O12 | H13 | 0.981063 |
| O12 | H15 | 0.973044 |
| O16 | H17 | 0.966751 |
| O18 | H19 | 0.983144 |
| O20 | H21 | 0.969188 |
| O22 | H24 | 0.973316 |
| O22 | H23 | 0.963020 |
| O25 | H26 | 0.983979 |
| O25 | H27 | 0.963258 |
| O28 | H29 | 0.974216 |
| O28 | H30 | 0.975687 |
Solvation input
| CPCM Dielectric | -0.12658161Eh |
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 | -1010.14858115 | Eh |
| Nuclear Repulsion | 1064.51656626 | Eh |
| Electronic Energy | -2074.66514741 | Eh |
| One Electron Energy | -3537.06990356 | Eh |
| Two Electron Energy | 1462.40475615 | Eh |
| Potential Energy | -2014.10326280 | Eh |
| Kinetic Energy | 1003.95468165 | Eh |
| Virial Ratio | 2.00616950 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.16786 | -14.32757 | -2.15971 |
| y | 11.06123 | -12.19667 | -1.13543 |
| z | 6.48916 | -6.20717 | 0.28199 |
| μ [Debye] | 6.24325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14858115 | Eh |
| Dispersion correction | -0.0130525 | Eh |
| Final Single Point Energy | -1010.05618268 | Eh |
| CPCM Dielectric | -0.12658161 | Eh |
| Nuclear Repulsion | 1064.51656626 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.445044 |
| B1 | F3 | 1.417641 |
| B1 | F2 | 1.399617 |
| B1 | F4 | 1.412814 |
| O5 | H6 | 0.962398 |
| H7 | O18 | 0.976664 |
| H8 | O16 | 0.989993 |
| H9 | O20 | 0.976476 |
| O10 | H11 | 0.962683 |
| O10 | H14 | 0.963408 |
| O12 | H13 | 0.981156 |
| O12 | H15 | 0.972851 |
| O16 | H17 | 0.966695 |
| O18 | H19 | 0.983366 |
| O20 | H21 | 0.969172 |
| O22 | H24 | 0.973211 |
| O22 | H23 | 0.962549 |
| O25 | H26 | 0.983469 |
| O25 | H27 | 0.962994 |
| O28 | H29 | 0.974289 |
| O28 | H30 | 0.975847 |
Solvation input
| CPCM Dielectric | -0.12640500Eh |
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 | -1010.14859531 | Eh |
| Nuclear Repulsion | 1064.50370161 | Eh |
| Electronic Energy | -2074.65229692 | Eh |
| One Electron Energy | -3537.06563950 | Eh |
| Two Electron Energy | 1462.41334258 | Eh |
| Potential Energy | -2014.09067751 | Eh |
| Kinetic Energy | 1003.94208221 | Eh |
| Virial Ratio | 2.00618214 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.16936 | -14.33574 | -2.16638 |
| y | 10.98568 | -12.14094 | -1.15526 |
| z | 6.44755 | -6.16648 | 0.28107 |
| μ [Debye] | 6.28129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14859531 | Eh |
| Dispersion correction | -0.0130476 | Eh |
| Final Single Point Energy | -1010.05618323 | Eh |
| CPCM Dielectric | -0.126405 | Eh |
| Nuclear Repulsion | 1064.50370161 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.445044 |
| B1 | F3 | 1.417641 |
| B1 | F2 | 1.399617 |
| B1 | F4 | 1.412814 |
| O5 | H6 | 0.962398 |
| H7 | O18 | 0.976664 |
| H8 | O16 | 0.989993 |
| H9 | O20 | 0.976476 |
| O10 | H11 | 0.962683 |
| O10 | H14 | 0.963408 |
| O12 | H13 | 0.981156 |
| O12 | H15 | 0.972851 |
| O16 | H17 | 0.966695 |
| O18 | H19 | 0.983366 |
| O20 | H21 | 0.969172 |
| O22 | H24 | 0.973211 |
| O22 | H23 | 0.962549 |
| O25 | H26 | 0.983469 |
| O25 | H27 | 0.962994 |
| O28 | H29 | 0.974289 |
| O28 | H30 | 0.975847 |
Solvation input
| CPCM Dielectric | -0.12640482Eh |
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 | -1010.14861028 | Eh |
| Nuclear Repulsion | 1064.50370161 | Eh |
| Electronic Energy | -2074.65231189 | Eh |
| One Electron Energy | -3537.06663872 | Eh |
| Two Electron Energy | 1462.41432683 | Eh |
| Potential Energy | -2014.09173004 | Eh |
| Kinetic Energy | 1003.94311975 | Eh |
| Virial Ratio | 2.00618112 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.16936 | -14.33553 | -2.16616 |
| y | 10.98568 | -12.14123 | -1.15554 |
| z | 6.44755 | -6.16638 | 0.28117 |
| μ [Debye] | 6.28118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14861028 | Eh |
| Dispersion correction | -0.0130476 | Eh |
| Final Single Point Energy | -1010.05619821 | Eh |
| CPCM Dielectric | -0.12640482 | Eh |
| Nuclear Repulsion | 1064.50370161 | Eh |
Report data
This HTML file
