GENERAL INFO
| Title: | /5H2O/5H2O-BF3/water CONF12_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495475 |
| 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 | 1.041621 |
| O2 | H6 | 0.982400 |
| O2 | H3 | 0.964197 |
| O4 | H5 | 0.962748 |
| O4 | H7 | 0.962658 |
| O8 | H9 | 1.026552 |
| O8 | B16 | 1.515849 |
| O10 | H11 | 0.967605 |
| O10 | H12 | 0.988296 |
| O13 | H14 | 0.965411 |
| O13 | H15 | 0.965195 |
| B16 | F19 | 1.386982 |
| B16 | F17 | 1.392892 |
| B16 | F18 | 1.386337 |
Solvation input
| CPCM Dielectric | -0.07114000Eh |
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 | -705.43684448 | Eh |
| Nuclear Repulsion | 558.42356429 | Eh |
| Electronic Energy | -1263.86040877 | Eh |
| One Electron Energy | -2091.17366561 | Eh |
| Two Electron Energy | 827.31325684 | Eh |
| Potential Energy | -1406.53566325 | Eh |
| Kinetic Energy | 701.09881877 | Eh |
| Virial Ratio | 2.00618747 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.51819 | -0.87480 | 1.64339 |
| y | 14.76911 | -13.11835 | 1.65077 |
| z | -9.72977 | 6.31153 | -3.41825 |
| μ [Debye] | 10.51401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43684448 | Eh |
| Dispersion correction | -0.00693795 | Eh |
| Final Single Point Energy | -705.3816826 | Eh |
| CPCM Dielectric | -0.07114 | Eh |
| Nuclear Repulsion | 558.42356429 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.041502 |
| O2 | H6 | 0.983294 |
| O2 | H3 | 0.963703 |
| O4 | H5 | 0.963462 |
| O4 | H7 | 0.963325 |
| O8 | H9 | 1.027265 |
| O8 | B16 | 1.514820 |
| O10 | H11 | 0.967586 |
| O10 | H12 | 0.988156 |
| O13 | H14 | 0.963688 |
| O13 | H15 | 0.963443 |
| B16 | F19 | 1.386969 |
| B16 | F17 | 1.392872 |
| B16 | F18 | 1.386318 |
Solvation input
| CPCM Dielectric | -0.07111203Eh |
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 | -705.43684140 | Eh |
| Nuclear Repulsion | 558.48247917 | Eh |
| Electronic Energy | -1263.91932057 | Eh |
| One Electron Energy | -2091.30473273 | Eh |
| Two Electron Energy | 827.38541216 | Eh |
| Potential Energy | -1406.54003403 | Eh |
| Kinetic Energy | 701.10319263 | Eh |
| Virial Ratio | 2.00618119 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.52239 | -0.86979 | 1.65260 |
| y | 14.75987 | -13.09919 | 1.66068 |
| z | -9.74442 | 6.31908 | -3.42534 |
| μ [Debye] | 10.54827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.4368414 | Eh |
| Dispersion correction | -0.00693642 | Eh |
| Final Single Point Energy | -705.38170021 | Eh |
| CPCM Dielectric | -0.07111203 | Eh |
| Nuclear Repulsion | 558.48247917 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.041502 |
| O2 | H6 | 0.983294 |
| O2 | H3 | 0.963703 |
| O4 | H5 | 0.963462 |
| O4 | H7 | 0.963325 |
| O8 | H9 | 1.027265 |
| O8 | B16 | 1.514820 |
| O10 | H11 | 0.967586 |
| O10 | H12 | 0.988156 |
| O13 | H14 | 0.963688 |
| O13 | H15 | 0.963443 |
| B16 | F19 | 1.386969 |
| B16 | F17 | 1.392872 |
| B16 | F18 | 1.386318 |
Solvation input
| CPCM Dielectric | -0.07111216Eh |
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 | -705.43682599 | Eh |
| Nuclear Repulsion | 558.48247917 | Eh |
| Electronic Energy | -1263.91930516 | Eh |
| One Electron Energy | -2091.30402362 | Eh |
| Two Electron Energy | 827.38471846 | Eh |
| Potential Energy | -1406.53902024 | Eh |
| Kinetic Energy | 701.10219425 | Eh |
| Virial Ratio | 2.00618260 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.52239 | -0.86957 | 1.65282 |
| y | 14.75987 | -13.09903 | 1.66084 |
| z | -9.74442 | 6.31893 | -3.42548 |
| μ [Debye] | 10.54896 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43682599 | Eh |
| Dispersion correction | -0.00693642 | Eh |
| Final Single Point Energy | -705.3816848 | Eh |
| CPCM Dielectric | -0.07111216 | Eh |
| Nuclear Repulsion | 558.48247917 | Eh |
Report data
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