GENERAL INFO
| Title: | /6H2O/6Agua-BF3/basicity/water CONF35_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498256 |
| 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 | 1.398405 |
| B1 | F3 | 1.393081 |
| B1 | O5 | 1.461663 |
| B1 | F2 | 1.426140 |
| O5 | H23 | 0.964763 |
| H6 | O13 | 1.074014 |
| H7 | O11 | 0.983093 |
| H8 | O19 | 0.965506 |
| H9 | O17 | 0.964889 |
| H10 | O21 | 0.965009 |
| O11 | H12 | 1.041861 |
| O11 | H15 | 1.042823 |
| O13 | H16 | 0.969168 |
| O13 | H14 | 1.036122 |
| O17 | H18 | 0.965231 |
| O19 | H20 | 0.968522 |
| O21 | H22 | 0.964895 |
Solvation input
| CPCM Dielectric | -0.14859823Eh |
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 | -782.16162351 | Eh |
| Nuclear Repulsion | 649.48828514 | Eh |
| Electronic Energy | -1431.64990864 | Eh |
| One Electron Energy | -2364.77033146 | Eh |
| Two Electron Energy | 933.12042282 | Eh |
| Potential Energy | -1559.38243080 | Eh |
| Kinetic Energy | 777.22080730 | Eh |
| Virial Ratio | 2.00635703 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.91911 | -0.91421 | -1.83332 |
| y | -4.24053 | 2.55717 | -1.68337 |
| z | 5.72373 | -4.03905 | 1.68468 |
| μ [Debye] | 7.63934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16162351 | Eh |
| Dispersion correction | -0.00741177 | Eh |
| Final Single Point Energy | -782.10070229 | Eh |
| CPCM Dielectric | -0.14859823 | Eh |
| Nuclear Repulsion | 649.48828514 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.396931 |
| B1 | F3 | 1.391695 |
| B1 | O5 | 1.461865 |
| B1 | F2 | 1.425518 |
| O5 | H23 | 0.965110 |
| H6 | O13 | 1.074190 |
| H7 | O11 | 0.983048 |
| H8 | O19 | 0.965255 |
| H9 | O17 | 0.965656 |
| H10 | O21 | 0.964931 |
| O11 | H12 | 1.041842 |
| O11 | H15 | 1.042556 |
| O13 | H16 | 0.969063 |
| O13 | H14 | 1.036544 |
| O17 | H18 | 0.965401 |
| O19 | H20 | 0.965838 |
| O21 | H22 | 0.965050 |
Solvation input
| CPCM Dielectric | -0.14850647Eh |
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 | -782.16174311 | Eh |
| Nuclear Repulsion | 649.88895792 | Eh |
| Electronic Energy | -1432.05070103 | Eh |
| One Electron Energy | -2365.55694271 | Eh |
| Two Electron Energy | 933.50624168 | Eh |
| Potential Energy | -1559.39474854 | Eh |
| Kinetic Energy | 777.23300543 | Eh |
| Virial Ratio | 2.00634139 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.93741 | -0.90919 | -1.84660 |
| y | -4.24603 | 2.56113 | -1.68490 |
| z | 5.69184 | -4.01155 | 1.68030 |
| μ [Debye] | 7.65593 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16174311 | Eh |
| Dispersion correction | -0.00741937 | Eh |
| Final Single Point Energy | -782.10070493 | Eh |
| CPCM Dielectric | -0.14850647 | Eh |
| Nuclear Repulsion | 649.88895792 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.396931 |
| B1 | F3 | 1.391695 |
| B1 | O5 | 1.461865 |
| B1 | F2 | 1.425518 |
| O5 | H23 | 0.965110 |
| H6 | O13 | 1.074190 |
| H7 | O11 | 0.983048 |
| H8 | O19 | 0.965255 |
| H9 | O17 | 0.965656 |
| H10 | O21 | 0.964931 |
| O11 | H12 | 1.041842 |
| O11 | H15 | 1.042556 |
| O13 | H16 | 0.969063 |
| O13 | H14 | 1.036544 |
| O17 | H18 | 0.965401 |
| O19 | H20 | 0.965838 |
| O21 | H22 | 0.965050 |
Solvation input
| CPCM Dielectric | -0.14850675Eh |
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 | -782.16172586 | Eh |
| Nuclear Repulsion | 649.88895792 | Eh |
| Electronic Energy | -1432.05068378 | Eh |
| One Electron Energy | -2365.55536606 | Eh |
| Two Electron Energy | 933.50468227 | Eh |
| Potential Energy | -1559.39343537 | Eh |
| Kinetic Energy | 777.23170950 | Eh |
| Virial Ratio | 2.00634305 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.93741 | -0.90943 | -1.84684 |
| y | -4.24603 | 2.56114 | -1.68489 |
| z | 5.69184 | -4.01127 | 1.68057 |
| μ [Debye] | 7.65667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16172586 | Eh |
| Dispersion correction | -0.00741937 | Eh |
| Final Single Point Energy | -782.10068768 | Eh |
| CPCM Dielectric | -0.14850675 | Eh |
| Nuclear Repulsion | 649.88895792 | Eh |
Report data
This HTML file
