GENERAL INFO
| Title: | /5H2O/5H2O-BF3/water CONF5_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495501 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H10BF3O5 |
| 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 | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.037801 |
| O2 | H6 | 0.988711 |
| O2 | H3 | 0.963932 |
| O4 | H5 | 0.964722 |
| O4 | H7 | 0.965921 |
| O8 | H9 | 1.036025 |
| O8 | B16 | 1.505577 |
| O10 | H12 | 0.986968 |
| O10 | H11 | 0.964187 |
| O13 | H14 | 0.962570 |
| O13 | H15 | 0.964769 |
| B16 | F19 | 1.385035 |
| B16 | F17 | 1.389691 |
| B16 | F18 | 1.393109 |
Solvation input
| CPCM Dielectric | -0.05801402Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| H | 1.2000 |
| O | 1.5200 |
| B | 1.9200 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -705.43848192 | Eh |
| Nuclear Repulsion | 553.38825929 | Eh |
| Electronic Energy | -1258.82674121 | Eh |
| One Electron Energy | -2081.17394489 | Eh |
| Two Electron Energy | 822.34720368 | Eh |
| Potential Energy | -1406.56043728 | Eh |
| Kinetic Energy | 701.12195536 | Eh |
| Virial Ratio | 2.00615660 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.97980 | -1.09055 | -0.11075 |
| y | 10.43814 | -9.39638 | 1.04177 |
| z | -3.89350 | 3.66637 | -0.22713 |
| μ [Debye] | 2.72475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43848192 | Eh |
| Dispersion correction | -0.00663638 | Eh |
| Final Single Point Energy | -705.38261855 | Eh |
| CPCM Dielectric | -0.05801402 | Eh |
| Nuclear Repulsion | 553.38825929 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.038132 |
| O2 | H6 | 0.988657 |
| O2 | H3 | 0.964172 |
| O4 | H5 | 0.963652 |
| O4 | H7 | 0.963652 |
| O8 | H9 | 1.036066 |
| O8 | B16 | 1.505175 |
| O10 | H12 | 0.988048 |
| O10 | H11 | 0.963906 |
| O13 | H14 | 0.963053 |
| O13 | H15 | 0.964571 |
| B16 | F19 | 1.385559 |
| B16 | F17 | 1.390711 |
| B16 | F18 | 1.394569 |
Solvation input
| CPCM Dielectric | -0.05800276Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| H | 1.2000 |
| O | 1.5200 |
| B | 1.9200 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -705.43844900 | Eh |
| Nuclear Repulsion | 553.25720277 | Eh |
| Electronic Energy | -1258.69565177 | Eh |
| One Electron Energy | -2080.91239611 | Eh |
| Two Electron Energy | 822.21674434 | Eh |
| Potential Energy | -1406.55560949 | Eh |
| Kinetic Energy | 701.11716049 | Eh |
| Virial Ratio | 2.00616343 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.97743 | -1.08645 | -0.10902 |
| y | 10.42530 | -9.38272 | 1.04258 |
| z | -3.84954 | 3.64036 | -0.20918 |
| μ [Debye] | 2.71700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.438449 | Eh |
| Dispersion correction | -0.0066343 | Eh |
| Final Single Point Energy | -705.38263243 | Eh |
| CPCM Dielectric | -0.05800276 | Eh |
| Nuclear Repulsion | 553.25720277 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.038132 |
| O2 | H6 | 0.988657 |
| O2 | H3 | 0.964172 |
| O4 | H5 | 0.963652 |
| O4 | H7 | 0.963652 |
| O8 | H9 | 1.036066 |
| O8 | B16 | 1.505175 |
| O10 | H12 | 0.988048 |
| O10 | H11 | 0.963906 |
| O13 | H14 | 0.963053 |
| O13 | H15 | 0.964571 |
| B16 | F19 | 1.385559 |
| B16 | F17 | 1.390711 |
| B16 | F18 | 1.394569 |
Solvation input
| CPCM Dielectric | -0.05800272Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| H | 1.2000 |
| O | 1.5200 |
| B | 1.9200 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -705.43844792 | Eh |
| Nuclear Repulsion | 553.25720277 | Eh |
| Electronic Energy | -1258.69565069 | Eh |
| One Electron Energy | -2080.91261291 | Eh |
| Two Electron Energy | 822.21696222 | Eh |
| Potential Energy | -1406.55575439 | Eh |
| Kinetic Energy | 701.11730648 | Eh |
| Virial Ratio | 2.00616322 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.97743 | -1.08666 | -0.10922 |
| y | 10.42530 | -9.38275 | 1.04255 |
| z | -3.84954 | 3.64042 | -0.20912 |
| μ [Debye] | 2.71695 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43844792 | Eh |
| Dispersion correction | -0.0066343 | Eh |
| Final Single Point Energy | -705.38263135 | Eh |
| CPCM Dielectric | -0.05800272 | Eh |
| Nuclear Repulsion | 553.25720277 | Eh |
Report data
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