GENERAL INFO
| Title: | /6H2O/6Agua-BF3/basicity/gas CONF29_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498393 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H13BF3O6 |
| 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 | F2 | 1.382364 |
| B1 | F3 | 1.372070 |
| B1 | O5 | 1.513094 |
| B1 | F4 | 1.415065 |
| O5 | H23 | 0.964974 |
| O5 | H6 | 1.149308 |
| H6 | O13 | 1.243361 |
| H7 | O11 | 0.993004 |
| H8 | O19 | 0.966140 |
| H9 | O17 | 0.961143 |
| H10 | O21 | 0.962716 |
| O11 | H12 | 1.019912 |
| O11 | H15 | 1.040314 |
| O13 | H16 | 0.962883 |
| O13 | H14 | 1.009594 |
| O17 | H18 | 0.961490 |
| O19 | H20 | 0.962146 |
| O21 | H22 | 0.960869 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -782.05016886 | Eh |
| Nuclear Repulsion | 652.89535396 | Eh |
| Electronic Energy | -1434.94552282 | Eh |
| One Electron Energy | -2371.54448511 | Eh |
| Two Electron Energy | 936.59896229 | Eh |
| Potential Energy | -1559.38403521 | Eh |
| Kinetic Energy | 777.33386635 | Eh |
| Virial Ratio | 2.00606728 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.02696 | -2.70610 | 1.32086 |
| y | 0.12567 | 0.31697 | 0.44264 |
| z | 2.80788 | -2.31680 | 0.49108 |
| μ [Debye] | 3.75444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.05016886 | Eh |
| Dispersion correction | -0.00739439 | Eh |
| Final Single Point Energy | -781.98482748 | Eh |
| Nuclear Repulsion | 652.89535396 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.382345 |
| B1 | F3 | 1.372129 |
| B1 | O5 | 1.513090 |
| B1 | F4 | 1.415063 |
| O5 | H23 | 0.964987 |
| O5 | H6 | 1.149168 |
| H6 | O13 | 1.243492 |
| H7 | O11 | 0.992983 |
| H8 | O19 | 0.966117 |
| H9 | O17 | 0.961098 |
| H10 | O21 | 0.962723 |
| O11 | H12 | 1.019947 |
| O11 | H15 | 1.040265 |
| O13 | H16 | 0.962849 |
| O13 | H14 | 1.009568 |
| O17 | H18 | 0.961420 |
| O19 | H20 | 0.962156 |
| O21 | H22 | 0.960897 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -782.05017714 | Eh |
| Nuclear Repulsion | 652.91078088 | Eh |
| Electronic Energy | -1434.96095802 | Eh |
| One Electron Energy | -2371.57509318 | Eh |
| Two Electron Energy | 936.61413516 | Eh |
| Potential Energy | -1559.38428862 | Eh |
| Kinetic Energy | 777.33411148 | Eh |
| Virial Ratio | 2.00606697 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.02430 | -2.70305 | 1.32125 |
| y | 0.13174 | 0.31325 | 0.44498 |
| z | 2.81156 | -2.31910 | 0.49246 |
| μ [Debye] | 3.75827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.05017714 | Eh |
| Dispersion correction | -0.00739466 | Eh |
| Final Single Point Energy | -781.98483003 | Eh |
| Nuclear Repulsion | 652.91078088 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.382345 |
| B1 | F3 | 1.372129 |
| B1 | O5 | 1.513090 |
| B1 | F4 | 1.415063 |
| O5 | H23 | 0.964987 |
| O5 | H6 | 1.149168 |
| H6 | O13 | 1.243492 |
| H7 | O11 | 0.992983 |
| H8 | O19 | 0.966117 |
| H9 | O17 | 0.961098 |
| H10 | O21 | 0.962723 |
| O11 | H12 | 1.019947 |
| O11 | H15 | 1.040265 |
| O13 | H16 | 0.962849 |
| O13 | H14 | 1.009568 |
| O17 | H18 | 0.961420 |
| O19 | H20 | 0.962156 |
| O21 | H22 | 0.960897 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -782.05017372 | Eh |
| Nuclear Repulsion | 652.91078088 | Eh |
| Electronic Energy | -1434.96095460 | Eh |
| One Electron Energy | -2371.57501682 | Eh |
| Two Electron Energy | 936.61406222 | Eh |
| Potential Energy | -1559.38429313 | Eh |
| Kinetic Energy | 777.33411941 | Eh |
| Virial Ratio | 2.00606696 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.02430 | -2.70297 | 1.32133 |
| y | 0.13174 | 0.31323 | 0.44496 |
| z | 2.81156 | -2.31919 | 0.49237 |
| μ [Debye] | 3.75836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.05017372 | Eh |
| Dispersion correction | -0.00739466 | Eh |
| Final Single Point Energy | -781.98482661 | Eh |
| Nuclear Repulsion | 652.91078088 | Eh |
Report data
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