GENERAL INFO
| Title: | /6H2O/6Agua-BF3/basicity/water CONF21_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/498230 |
| 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 | 1.398592 |
| B1 | F3 | 1.420008 |
| B1 | O5 | 1.464033 |
| B1 | F4 | 1.394606 |
| O5 | H23 | 0.965381 |
| H6 | O13 | 0.978278 |
| H7 | O11 | 1.077534 |
| H8 | O19 | 0.966111 |
| H9 | O17 | 0.966007 |
| H10 | O21 | 0.965436 |
| O11 | H15 | 1.037732 |
| O11 | H12 | 0.969862 |
| O13 | H14 | 1.045148 |
| O13 | H16 | 1.047625 |
| O17 | H18 | 0.965862 |
| O19 | H20 | 0.965076 |
| O21 | H22 | 0.967028 |
Solvation input
| CPCM Dielectric | -0.14667778Eh |
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 | -782.16427299 | Eh |
| Nuclear Repulsion | 674.12520012 | Eh |
| Electronic Energy | -1456.28947310 | Eh |
| One Electron Energy | -2412.93381250 | Eh |
| Two Electron Energy | 956.64433940 | Eh |
| Potential Energy | -1559.37382867 | Eh |
| Kinetic Energy | 777.20955568 | Eh |
| Virial Ratio | 2.00637501 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.06352 | 1.57649 | 1.64000 |
| y | 5.71885 | -4.14339 | 1.57546 |
| z | -5.22236 | 4.07268 | -1.14967 |
| μ [Debye] | 6.47706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16427299 | Eh |
| Dispersion correction | -0.00796104 | Eh |
| Final Single Point Energy | -782.10108198 | Eh |
| CPCM Dielectric | -0.14667778 | Eh |
| Nuclear Repulsion | 674.12520012 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.398257 |
| B1 | F3 | 1.420021 |
| B1 | O5 | 1.464273 |
| B1 | F4 | 1.394292 |
| O5 | H23 | 0.965442 |
| H6 | O13 | 0.977964 |
| H7 | O11 | 1.078081 |
| H8 | O19 | 0.965595 |
| H9 | O17 | 0.965465 |
| H10 | O21 | 0.965345 |
| O11 | H15 | 1.037687 |
| O11 | H12 | 0.969504 |
| O13 | H14 | 1.045220 |
| O13 | H16 | 1.047588 |
| O17 | H18 | 0.965768 |
| O19 | H20 | 0.965027 |
| O21 | H22 | 0.967280 |
Solvation input
| CPCM Dielectric | -0.14655350Eh |
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 | -782.16423845 | Eh |
| Nuclear Repulsion | 674.05544731 | Eh |
| Electronic Energy | -1456.21968576 | Eh |
| One Electron Energy | -2412.80281020 | Eh |
| Two Electron Energy | 956.58312444 | Eh |
| Potential Energy | -1559.37716171 | Eh |
| Kinetic Energy | 777.21292326 | Eh |
| Virial Ratio | 2.00637060 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.06068 | 1.57074 | 1.63142 |
| y | 5.71920 | -4.14893 | 1.57027 |
| z | -5.21240 | 4.06783 | -1.14457 |
| μ [Debye] | 6.44903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16423845 | Eh |
| Dispersion correction | -0.00795811 | Eh |
| Final Single Point Energy | -782.10110031 | Eh |
| CPCM Dielectric | -0.1465535 | Eh |
| Nuclear Repulsion | 674.05544731 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.398257 |
| B1 | F3 | 1.420021 |
| B1 | O5 | 1.464273 |
| B1 | F4 | 1.394292 |
| O5 | H23 | 0.965442 |
| H6 | O13 | 0.977964 |
| H7 | O11 | 1.078081 |
| H8 | O19 | 0.965595 |
| H9 | O17 | 0.965465 |
| H10 | O21 | 0.965345 |
| O11 | H15 | 1.037687 |
| O11 | H12 | 0.969504 |
| O13 | H14 | 1.045220 |
| O13 | H16 | 1.047588 |
| O17 | H18 | 0.965768 |
| O19 | H20 | 0.965027 |
| O21 | H22 | 0.967280 |
Solvation input
| CPCM Dielectric | -0.14656808Eh |
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 | -782.16418972 | Eh |
| Nuclear Repulsion | 674.05544731 | Eh |
| Electronic Energy | -1456.21963703 | Eh |
| One Electron Energy | -2412.80177878 | Eh |
| Two Electron Energy | 956.58214175 | Eh |
| Potential Energy | -1559.37606571 | Eh |
| Kinetic Energy | 777.21187599 | Eh |
| Virial Ratio | 2.00637190 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.06068 | 1.57041 | 1.63109 |
| y | 5.71920 | -4.14864 | 1.57055 |
| z | -5.21240 | 4.06809 | -1.14431 |
| μ [Debye] | 6.44863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -782.16418972 | Eh |
| Dispersion correction | -0.00795811 | Eh |
| Final Single Point Energy | -782.10105158 | Eh |
| CPCM Dielectric | -0.14656808 | Eh |
| Nuclear Repulsion | 674.05544731 | Eh |
Report data
This HTML file
