GENERAL INFO
| Title: | /6H2O/6Agua-BF3/basicity/gas CONF13_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498379 |
| 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 | F4 | 1.379379 |
| B1 | F3 | 1.409623 |
| B1 | O5 | 1.509195 |
| B1 | F2 | 1.381424 |
| O5 | H7 | 1.119640 |
| O5 | H23 | 0.963803 |
| H6 | O13 | 0.989143 |
| H7 | O11 | 1.277546 |
| H8 | O19 | 0.960659 |
| H9 | O17 | 0.964507 |
| H10 | O21 | 0.961129 |
| O11 | H12 | 0.962335 |
| O11 | H15 | 0.999597 |
| O13 | H14 | 1.037116 |
| O13 | H16 | 1.032235 |
| O17 | H18 | 0.961944 |
| O19 | H20 | 0.960226 |
| O21 | H22 | 0.962854 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -782.04803007 | Eh |
| Nuclear Repulsion | 661.56316046 | Eh |
| Electronic Energy | -1443.61119053 | Eh |
| One Electron Energy | -2388.69875583 | Eh |
| Two Electron Energy | 945.08756531 | Eh |
| Potential Energy | -1559.38232673 | Eh |
| Kinetic Energy | 777.33429666 | Eh |
| Virial Ratio | 2.00606397 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.86039 | -0.59799 | 0.26240 |
| y | 4.47235 | -4.09972 | 0.37262 |
| z | -5.13281 | 4.70488 | -0.42793 |
| μ [Debye] | 1.58903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.04803007 | Eh |
| Dispersion correction | -0.00753083 | Eh |
| Final Single Point Energy | -781.98420781 | Eh |
| Nuclear Repulsion | 661.56316046 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.379379 |
| B1 | F3 | 1.409748 |
| B1 | O5 | 1.509232 |
| B1 | F2 | 1.381387 |
| O5 | H7 | 1.119239 |
| O5 | H23 | 0.965055 |
| H6 | O13 | 0.989258 |
| H7 | O11 | 1.278049 |
| H8 | O19 | 0.960739 |
| H9 | O17 | 0.964530 |
| H10 | O21 | 0.961448 |
| O11 | H12 | 0.962453 |
| O11 | H15 | 0.999382 |
| O13 | H14 | 1.037092 |
| O13 | H16 | 1.032292 |
| O17 | H18 | 0.961940 |
| O19 | H20 | 0.960389 |
| O21 | H22 | 0.963078 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -782.04803641 | Eh |
| Nuclear Repulsion | 661.54690746 | Eh |
| Electronic Energy | -1443.59494387 | Eh |
| One Electron Energy | -2388.66582439 | Eh |
| Two Electron Energy | 945.07088052 | Eh |
| Potential Energy | -1559.37834363 | Eh |
| Kinetic Energy | 777.33030722 | Eh |
| Virial Ratio | 2.00606914 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.86522 | -0.60216 | 0.26305 |
| y | 4.47626 | -4.10548 | 0.37078 |
| z | -5.12679 | 4.70594 | -0.42085 |
| μ [Debye] | 1.57466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.04803641 | Eh |
| Dispersion correction | -0.00753084 | Eh |
| Final Single Point Energy | -781.98421132 | Eh |
| Nuclear Repulsion | 661.54690746 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.379379 |
| B1 | F3 | 1.409748 |
| B1 | O5 | 1.509232 |
| B1 | F2 | 1.381387 |
| O5 | H7 | 1.119239 |
| O5 | H23 | 0.965055 |
| H6 | O13 | 0.989258 |
| H7 | O11 | 1.278049 |
| H8 | O19 | 0.960739 |
| H9 | O17 | 0.964530 |
| H10 | O21 | 0.961448 |
| O11 | H12 | 0.962453 |
| O11 | H15 | 0.999382 |
| O13 | H14 | 1.037092 |
| O13 | H16 | 1.032292 |
| O17 | H18 | 0.961940 |
| O19 | H20 | 0.960389 |
| O21 | H22 | 0.963078 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -782.04804838 | Eh |
| Nuclear Repulsion | 661.54690746 | Eh |
| Electronic Energy | -1443.59495584 | Eh |
| One Electron Energy | -2388.66658108 | Eh |
| Two Electron Energy | 945.07162524 | Eh |
| Potential Energy | -1559.37911871 | Eh |
| Kinetic Energy | 777.33107032 | Eh |
| Virial Ratio | 2.00606817 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.86522 | -0.60219 | 0.26303 |
| y | 4.47626 | -4.10551 | 0.37076 |
| z | -5.12679 | 4.70593 | -0.42086 |
| μ [Debye] | 1.57461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.04804838 | Eh |
| Dispersion correction | -0.00753084 | Eh |
| Final Single Point Energy | -781.98422329 | Eh |
| Nuclear Repulsion | 661.54690746 | Eh |
Report data
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