GENERAL INFO
| Title: | /9H2O/9Agua-BF3/acidity/water CONF33_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/497821 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H17BF3O9 |
| 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 | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.439193 |
| B1 | F4 | 1.427646 |
| B1 | F3 | 1.404809 |
| B1 | F2 | 1.409492 |
| O5 | H6 | 0.980185 |
| H7 | O18 | 0.978887 |
| H8 | O16 | 0.986865 |
| H9 | O20 | 0.984979 |
| O10 | H14 | 0.973520 |
| O10 | H11 | 0.979840 |
| O12 | H13 | 0.978647 |
| O12 | H15 | 0.975971 |
| O16 | H17 | 0.962961 |
| O18 | H19 | 0.963354 |
| O20 | H21 | 0.962649 |
| O22 | H24 | 0.977970 |
| O22 | H23 | 0.978655 |
| O25 | H26 | 0.965235 |
| O25 | H27 | 0.967680 |
| O28 | H30 | 0.964099 |
| O28 | H29 | 0.962917 |
Solvation input
| CPCM Dielectric | -0.12952125Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 1.9200 |
| F | 1.7300 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1010.14482207 | Eh |
| Nuclear Repulsion | 1056.18561796 | Eh |
| Electronic Energy | -2066.33044002 | Eh |
| One Electron Energy | -3521.77701062 | Eh |
| Two Electron Energy | 1455.44657059 | Eh |
| Potential Energy | -2014.08845234 | Eh |
| Kinetic Energy | 1003.94363027 | Eh |
| Virial Ratio | 2.00617683 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.46663 | -9.57882 | -0.11219 |
| y | 13.22652 | -15.07014 | -1.84362 |
| z | -10.10483 | 9.60454 | -0.50028 |
| μ [Debye] | 4.86393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14482207 | Eh |
| Dispersion correction | -0.01282476 | Eh |
| Final Single Point Energy | -1010.0543564 | Eh |
| CPCM Dielectric | -0.12952125 | Eh |
| Nuclear Repulsion | 1056.18561796 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.439415 |
| B1 | F4 | 1.427420 |
| B1 | F3 | 1.404902 |
| B1 | F2 | 1.409610 |
| O5 | H6 | 0.979568 |
| H7 | O18 | 0.978793 |
| H8 | O16 | 0.987079 |
| H9 | O20 | 0.984865 |
| O10 | H14 | 0.973733 |
| O10 | H11 | 0.980673 |
| O12 | H13 | 0.978583 |
| O12 | H15 | 0.975913 |
| O16 | H17 | 0.962412 |
| O18 | H19 | 0.963396 |
| O20 | H21 | 0.962322 |
| O22 | H24 | 0.978180 |
| O22 | H23 | 0.978569 |
| O25 | H26 | 0.964483 |
| O25 | H27 | 0.967286 |
| O28 | H30 | 0.963274 |
| O28 | H29 | 0.963138 |
Solvation input
| CPCM Dielectric | -0.12965860Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 1.9200 |
| F | 1.7300 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1010.14480037 | Eh |
| Nuclear Repulsion | 1056.24111774 | Eh |
| Electronic Energy | -2066.38591811 | Eh |
| One Electron Energy | -3521.90427095 | Eh |
| Two Electron Energy | 1455.51835284 | Eh |
| Potential Energy | -2014.09399998 | Eh |
| Kinetic Energy | 1003.94919960 | Eh |
| Virial Ratio | 2.00617123 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.46765 | -9.57679 | -0.10914 |
| y | 13.22872 | -15.07164 | -1.84292 |
| z | -10.12394 | 9.59098 | -0.53296 |
| μ [Debye] | 4.88416 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14480037 | Eh |
| Dispersion correction | -0.01282514 | Eh |
| Final Single Point Energy | -1010.05437364 | Eh |
| CPCM Dielectric | -0.1296586 | Eh |
| Nuclear Repulsion | 1056.24111774 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O5 | 1.439415 |
| B1 | F4 | 1.427420 |
| B1 | F3 | 1.404902 |
| B1 | F2 | 1.409610 |
| O5 | H6 | 0.979568 |
| H7 | O18 | 0.978793 |
| H8 | O16 | 0.987079 |
| H9 | O20 | 0.984865 |
| O10 | H14 | 0.973733 |
| O10 | H11 | 0.980673 |
| O12 | H13 | 0.978583 |
| O12 | H15 | 0.975913 |
| O16 | H17 | 0.962412 |
| O18 | H19 | 0.963396 |
| O20 | H21 | 0.962322 |
| O22 | H24 | 0.978180 |
| O22 | H23 | 0.978569 |
| O25 | H26 | 0.964483 |
| O25 | H27 | 0.967286 |
| O28 | H30 | 0.963274 |
| O28 | H29 | 0.963138 |
Solvation input
| CPCM Dielectric | -0.12965931Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 1.9200 |
| F | 1.7300 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1010.14478587 | Eh |
| Nuclear Repulsion | 1056.24111774 | Eh |
| Electronic Energy | -2066.38590361 | Eh |
| One Electron Energy | -3521.90345761 | Eh |
| Two Electron Energy | 1455.51755400 | Eh |
| Potential Energy | -2014.09310502 | Eh |
| Kinetic Energy | 1003.94831915 | Eh |
| Virial Ratio | 2.00617210 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.46765 | -9.57679 | -0.10915 |
| y | 13.22872 | -15.07162 | -1.84290 |
| z | -10.12394 | 9.59105 | -0.53290 |
| μ [Debye] | 4.88406 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1010.14478587 | Eh |
| Dispersion correction | -0.01282514 | Eh |
| Final Single Point Energy | -1010.05435914 | Eh |
| CPCM Dielectric | -0.12965931 | Eh |
| Nuclear Repulsion | 1056.24111774 | Eh |
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