GENERAL INFO
| Title: | /5H2O/5H2O-BF3/water CONF6_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495503 |
| 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 | 1.035844 |
| O2 | H3 | 0.964176 |
| O2 | H6 | 0.989729 |
| O4 | H7 | 0.963532 |
| O4 | H5 | 0.963948 |
| O8 | H9 | 1.037287 |
| O8 | B16 | 1.506543 |
| O10 | H11 | 0.987772 |
| O10 | H12 | 0.963786 |
| O13 | H15 | 0.963196 |
| O13 | H14 | 0.963668 |
| B16 | F18 | 1.392401 |
| B16 | F19 | 1.388126 |
| B16 | F17 | 1.391374 |
Solvation input
| CPCM Dielectric | -0.06228430Eh |
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 | -705.43641053 | Eh |
| Nuclear Repulsion | 549.60585926 | Eh |
| Electronic Energy | -1255.04226979 | Eh |
| One Electron Energy | -2073.72619697 | Eh |
| Two Electron Energy | 818.68392718 | Eh |
| Potential Energy | -1406.55063811 | Eh |
| Kinetic Energy | 701.11422758 | Eh |
| Virial Ratio | 2.00616473 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.25461 | -0.49644 | -0.24183 |
| y | 10.43585 | -9.83520 | 0.60064 |
| z | 4.80741 | -3.42584 | 1.38157 |
| μ [Debye] | 3.87821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43641053 | Eh |
| Dispersion correction | -0.00653328 | Eh |
| Final Single Point Energy | -705.38270225 | Eh |
| CPCM Dielectric | -0.0622843 | Eh |
| Nuclear Repulsion | 549.60585926 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.035869 |
| O2 | H3 | 0.964203 |
| O2 | H6 | 0.989571 |
| O4 | H7 | 0.963582 |
| O4 | H5 | 0.963604 |
| O8 | H9 | 1.037249 |
| O8 | B16 | 1.506497 |
| O10 | H11 | 0.987869 |
| O10 | H12 | 0.964279 |
| O13 | H15 | 0.963124 |
| O13 | H14 | 0.963553 |
| B16 | F18 | 1.392346 |
| B16 | F19 | 1.388063 |
| B16 | F17 | 1.391630 |
Solvation input
| CPCM Dielectric | -0.06234090Eh |
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 | -705.43641238 | Eh |
| Nuclear Repulsion | 549.57292795 | Eh |
| Electronic Energy | -1255.00934032 | Eh |
| One Electron Energy | -2073.66360748 | Eh |
| Two Electron Energy | 818.65426716 | Eh |
| Potential Energy | -1406.55042636 | Eh |
| Kinetic Energy | 701.11401398 | Eh |
| Virial Ratio | 2.00616504 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.24115 | -0.49594 | -0.25480 |
| y | 10.44912 | -9.83643 | 0.61269 |
| z | 4.78659 | -3.41700 | 1.36960 |
| μ [Debye] | 3.86830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43641238 | Eh |
| Dispersion correction | -0.00653125 | Eh |
| Final Single Point Energy | -705.38270653 | Eh |
| CPCM Dielectric | -0.0623409 | Eh |
| Nuclear Repulsion | 549.57292795 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O8 | 1.035869 |
| O2 | H3 | 0.964203 |
| O2 | H6 | 0.989571 |
| O4 | H7 | 0.963582 |
| O4 | H5 | 0.963604 |
| O8 | H9 | 1.037249 |
| O8 | B16 | 1.506497 |
| O10 | H11 | 0.987869 |
| O10 | H12 | 0.964279 |
| O13 | H15 | 0.963124 |
| O13 | H14 | 0.963553 |
| B16 | F18 | 1.392346 |
| B16 | F19 | 1.388063 |
| B16 | F17 | 1.391630 |
Solvation input
| CPCM Dielectric | -0.06234135Eh |
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 | -705.43642179 | Eh |
| Nuclear Repulsion | 549.57292795 | Eh |
| Electronic Energy | -1255.00934973 | Eh |
| One Electron Energy | -2073.66431689 | Eh |
| Two Electron Energy | 818.65496716 | Eh |
| Potential Energy | -1406.55108882 | Eh |
| Kinetic Energy | 701.11466703 | Eh |
| Virial Ratio | 2.00616412 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.24115 | -0.49599 | -0.25484 |
| y | 10.44912 | -9.83651 | 0.61261 |
| z | 4.78659 | -3.41707 | 1.36952 |
| μ [Debye] | 3.86808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -705.43642179 | Eh |
| Dispersion correction | -0.00653125 | Eh |
| Final Single Point Energy | -705.38271594 | Eh |
| CPCM Dielectric | -0.06234135 | Eh |
| Nuclear Repulsion | 549.57292795 | Eh |
Report data
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