GENERAL INFO
| Title: | /5H2O/5H2O-BF3/water CONF7_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495507 |
| 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 | 1.037051 |
| O2 | H6 | 0.988014 |
| O2 | H3 | 0.963473 |
| O4 | H5 | 0.963174 |
| O4 | H7 | 0.964845 |
| O8 | H9 | 1.034651 |
| O8 | B16 | 1.509315 |
| O10 | H12 | 0.963273 |
| O10 | H11 | 0.985858 |
| O13 | H15 | 0.962791 |
| O13 | H14 | 0.963711 |
| B16 | F19 | 1.384936 |
| B16 | F17 | 1.397280 |
| B16 | F18 | 1.383978 |
Solvation input
| CPCM Dielectric | -0.06094715Eh |
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 | -705.43663629 | Eh |
| Nuclear Repulsion | 554.53292240 | Eh |
| Electronic Energy | -1259.96955869 | Eh |
| One Electron Energy | -2083.45945879 | Eh |
| Two Electron Energy | 823.48990010 | Eh |
| Potential Energy | -1406.56666033 | Eh |
| Kinetic Energy | 701.13002404 | Eh |
| Virial Ratio | 2.00614239 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.22357 | -1.35159 | -0.12802 |
| y | 10.30217 | -8.98642 | 1.31575 |
| z | -9.71894 | 7.96426 | -1.75468 |
| μ [Debye] | 5.58415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43663629 | Eh |
| Dispersion correction | -0.00661099 | Eh |
| Final Single Point Energy | -705.38247934 | Eh |
| CPCM Dielectric | -0.06094715 | Eh |
| Nuclear Repulsion | 554.5329224 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.037108 |
| O2 | H6 | 0.988486 |
| O2 | H3 | 0.964150 |
| O4 | H5 | 0.963371 |
| O4 | H7 | 0.963694 |
| O8 | H9 | 1.035449 |
| O8 | B16 | 1.508374 |
| O10 | H12 | 0.963734 |
| O10 | H11 | 0.987154 |
| O13 | H15 | 0.963239 |
| O13 | H14 | 0.963684 |
| B16 | F19 | 1.385943 |
| B16 | F17 | 1.397141 |
| B16 | F18 | 1.384598 |
Solvation input
| CPCM Dielectric | -0.06097884Eh |
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 | -705.43663162 | Eh |
| Nuclear Repulsion | 554.41423656 | Eh |
| Electronic Energy | -1259.85086818 | Eh |
| One Electron Energy | -2083.24805258 | Eh |
| Two Electron Energy | 823.39718441 | Eh |
| Potential Energy | -1406.55608717 | Eh |
| Kinetic Energy | 701.11945555 | Eh |
| Virial Ratio | 2.00615755 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.18119 | -1.32691 | -0.14572 |
| y | 10.27755 | -8.97612 | 1.30143 |
| z | -9.73301 | 7.96839 | -1.76461 |
| μ [Debye] | 5.58550 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43663162 | Eh |
| Dispersion correction | -0.00660485 | Eh |
| Final Single Point Energy | -705.3824807 | Eh |
| CPCM Dielectric | -0.06097884 | Eh |
| Nuclear Repulsion | 554.41423656 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.037108 |
| O2 | H6 | 0.988486 |
| O2 | H3 | 0.964150 |
| O4 | H5 | 0.963371 |
| O4 | H7 | 0.963694 |
| O8 | H9 | 1.035449 |
| O8 | B16 | 1.508374 |
| O10 | H12 | 0.963734 |
| O10 | H11 | 0.987154 |
| O13 | H15 | 0.963239 |
| O13 | H14 | 0.963684 |
| B16 | F19 | 1.385943 |
| B16 | F17 | 1.397141 |
| B16 | F18 | 1.384598 |
Solvation input
| CPCM Dielectric | -0.06097862Eh |
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 | -705.43665990 | Eh |
| Nuclear Repulsion | 554.41423656 | Eh |
| Electronic Energy | -1259.85089646 | Eh |
| One Electron Energy | -2083.24950590 | Eh |
| Two Electron Energy | 823.39860944 | Eh |
| Potential Energy | -1406.55803866 | Eh |
| Kinetic Energy | 701.12137876 | Eh |
| Virial Ratio | 2.00615483 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.18119 | -1.32699 | -0.14580 |
| y | 10.27755 | -8.97625 | 1.30130 |
| z | -9.73301 | 7.96846 | -1.76455 |
| μ [Debye] | 5.58518 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.4366599 | Eh |
| Dispersion correction | -0.00660485 | Eh |
| Final Single Point Energy | -705.38250899 | Eh |
| CPCM Dielectric | -0.06097862 | Eh |
| Nuclear Repulsion | 554.41423656 | Eh |
Report data
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