GENERAL INFO
| Title: | /5H2O/5H2O-BF3/water CONF44_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495499 |
| 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 | 1.035339 |
| O2 | H6 | 0.965813 |
| O2 | H3 | 0.988403 |
| O4 | H7 | 0.961822 |
| O4 | H5 | 0.964179 |
| O8 | H9 | 1.034555 |
| O8 | B16 | 1.501911 |
| O10 | H11 | 0.965691 |
| O10 | H12 | 0.988445 |
| O13 | H15 | 0.963394 |
| O13 | H14 | 0.964182 |
| B16 | F19 | 1.390529 |
| B16 | F18 | 1.386791 |
| B16 | F17 | 1.390495 |
Solvation input
| CPCM Dielectric | -0.06460876Eh |
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 | -705.43832633 | Eh |
| Nuclear Repulsion | 545.17391140 | Eh |
| Electronic Energy | -1250.61223773 | Eh |
| One Electron Energy | -2064.75458132 | Eh |
| Two Electron Energy | 814.14234360 | Eh |
| Potential Energy | -1406.55908557 | Eh |
| Kinetic Energy | 701.12075924 | Eh |
| Virial Ratio | 2.00615809 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.01158 | -0.01870 | -0.00713 |
| y | 10.83978 | -10.19836 | 0.64142 |
| z | -0.30463 | 2.23931 | 1.93468 |
| μ [Debye] | 5.18081 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43832633 | Eh |
| Dispersion correction | -0.0064454 | Eh |
| Final Single Point Energy | -705.38232132 | Eh |
| CPCM Dielectric | -0.06460876 | Eh |
| Nuclear Repulsion | 545.1739114 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.035576 |
| O2 | H6 | 0.964773 |
| O2 | H3 | 0.987953 |
| O4 | H7 | 0.962951 |
| O4 | H5 | 0.963841 |
| O8 | H9 | 1.034884 |
| O8 | B16 | 1.502364 |
| O10 | H11 | 0.964732 |
| O10 | H12 | 0.988042 |
| O13 | H15 | 0.963129 |
| O13 | H14 | 0.963854 |
| B16 | F19 | 1.391114 |
| B16 | F18 | 1.387920 |
| B16 | F17 | 1.391027 |
Solvation input
| CPCM Dielectric | -0.06464673Eh |
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 | -705.43821835 | Eh |
| Nuclear Repulsion | 545.06652468 | Eh |
| Electronic Energy | -1250.50474303 | Eh |
| One Electron Energy | -2064.58938112 | Eh |
| Two Electron Energy | 814.08463809 | Eh |
| Potential Energy | -1406.55828896 | Eh |
| Kinetic Energy | 701.12007061 | Eh |
| Virial Ratio | 2.00615893 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.01317 | -0.01763 | -0.00446 |
| y | 10.85409 | -10.19996 | 0.65413 |
| z | -0.30651 | 2.24310 | 1.93659 |
| μ [Debye] | 5.19564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43821835 | Eh |
| Dispersion correction | -0.00643753 | Eh |
| Final Single Point Energy | -705.38232174 | Eh |
| CPCM Dielectric | -0.06464673 | Eh |
| Nuclear Repulsion | 545.06652468 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.035576 |
| O2 | H6 | 0.964773 |
| O2 | H3 | 0.987953 |
| O4 | H7 | 0.962951 |
| O4 | H5 | 0.963841 |
| O8 | H9 | 1.034884 |
| O8 | B16 | 1.502364 |
| O10 | H11 | 0.964732 |
| O10 | H12 | 0.988042 |
| O13 | H15 | 0.963129 |
| O13 | H14 | 0.963854 |
| B16 | F19 | 1.391114 |
| B16 | F18 | 1.387920 |
| B16 | F17 | 1.391027 |
Solvation input
| CPCM Dielectric | -0.06464770Eh |
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 | -705.43821010 | Eh |
| Nuclear Repulsion | 545.06652468 | Eh |
| Electronic Energy | -1250.50473478 | Eh |
| One Electron Energy | -2064.58877690 | Eh |
| Two Electron Energy | 814.08404213 | Eh |
| Potential Energy | -1406.55766168 | Eh |
| Kinetic Energy | 701.11945158 | Eh |
| Virial Ratio | 2.00615980 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.01317 | -0.01766 | -0.00450 |
| y | 10.85409 | -10.20012 | 0.65397 |
| z | -0.30651 | 2.24313 | 1.93662 |
| μ [Debye] | 5.19559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.4382101 | Eh |
| Dispersion correction | -0.00643753 | Eh |
| Final Single Point Energy | -705.38231349 | Eh |
| CPCM Dielectric | -0.0646477 | Eh |
| Nuclear Repulsion | 545.06652468 | Eh |
Report data
This HTML file
