GENERAL INFO
| Title: | /15H2O/15-agua-BF3/gas CONF93_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/496713 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H30BF3O15 |
| 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 |
|---|---|---|
| B1 | F2 | 1.423100 |
| B1 | F4 | 1.424847 |
| B1 | O5 | 1.456076 |
| B1 | F3 | 1.380497 |
| O5 | H47 | 0.982216 |
| H6 | O14 | 0.958613 |
| H7 | O16 | 1.007167 |
| O8 | H12 | 0.958729 |
| O8 | H9 | 0.985388 |
| O10 | H49 | 0.983196 |
| O10 | H11 | 0.995737 |
| O10 | H13 | 1.318781 |
| H13 | O16 | 1.105415 |
| O14 | H15 | 0.977795 |
| O16 | H17 | 1.019196 |
| O18 | H19 | 0.959205 |
| O18 | H20 | 1.003815 |
| O21 | H23 | 0.962038 |
| O21 | H22 | 0.971933 |
| O24 | H26 | 0.977010 |
| O24 | H25 | 0.961782 |
| O27 | H28 | 0.972993 |
| O27 | H29 | 0.972340 |
| O30 | H31 | 0.972384 |
| O30 | H32 | 0.973722 |
| O33 | H35 | 0.985387 |
| O33 | H34 | 0.959455 |
| O36 | H37 | 0.979279 |
| O36 | H38 | 0.959490 |
| O39 | H41 | 0.968296 |
| O39 | H40 | 0.983520 |
| O42 | H43 | 0.993523 |
| O42 | H44 | 0.986233 |
| O45 | H46 | 0.980162 |
| O45 | H48 | 0.987937 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1468.30091874 | Eh |
| Nuclear Repulsion | 2120.31288010 | Eh |
| Electronic Energy | -3588.61379883 | Eh |
| One Electron Energy | -6261.12571519 | Eh |
| Two Electron Energy | 2672.51191635 | Eh |
| Potential Energy | -2927.56863334 | Eh |
| Kinetic Energy | 1459.26771460 | Eh |
| Virial Ratio | 2.00619023 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.50562 | -1.85520 | 1.65042 |
| y | 17.34329 | -17.28308 | 0.06021 |
| z | 15.76605 | -15.42720 | 0.33885 |
| μ [Debye] | 4.28527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1468.30091874 | Eh |
| Dispersion correction | -0.02421699 | Eh |
| Final Single Point Energy | -1468.14383188 | Eh |
| Nuclear Repulsion | 2120.3128801 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.423261 |
| B1 | F4 | 1.424791 |
| B1 | O5 | 1.456106 |
| B1 | F3 | 1.380362 |
| O5 | H47 | 0.982209 |
| H6 | O14 | 0.958701 |
| H7 | O16 | 1.007324 |
| O8 | H12 | 0.958581 |
| O8 | H9 | 0.985309 |
| O10 | H49 | 0.982965 |
| O10 | H11 | 0.995633 |
| O10 | H13 | 1.320078 |
| H13 | O16 | 1.105501 |
| O14 | H15 | 0.977869 |
| O16 | H17 | 1.019260 |
| O18 | H19 | 0.958843 |
| O18 | H20 | 1.003864 |
| O21 | H23 | 0.962306 |
| O21 | H22 | 0.971626 |
| O24 | H26 | 0.976811 |
| O24 | H25 | 0.961650 |
| O27 | H28 | 0.972814 |
| O27 | H29 | 0.972198 |
| O30 | H31 | 0.972198 |
| O30 | H32 | 0.973671 |
| O33 | H35 | 0.985105 |
| O33 | H34 | 0.959354 |
| O36 | H37 | 0.979364 |
| O36 | H38 | 0.959606 |
| O39 | H41 | 0.968417 |
| O39 | H40 | 0.983532 |
| O42 | H43 | 0.993557 |
| O42 | H44 | 0.986401 |
| O45 | H46 | 0.980171 |
| O45 | H48 | 0.987886 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1468.30094515 | Eh |
| Nuclear Repulsion | 2120.41186013 | Eh |
| Electronic Energy | -3588.71280527 | Eh |
| One Electron Energy | -6261.31508927 | Eh |
| Two Electron Energy | 2672.60228399 | Eh |
| Potential Energy | -2927.57031853 | Eh |
| Kinetic Energy | 1459.26937339 | Eh |
| Virial Ratio | 2.00618911 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.50634 | -1.85386 | 1.65248 |
| y | 17.33958 | -17.28185 | 0.05774 |
| z | 15.75488 | -15.41768 | 0.33721 |
| μ [Debye] | 4.28935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1468.30094515 | Eh |
| Dispersion correction | -0.02422005 | Eh |
| Final Single Point Energy | -1468.1438355 | Eh |
| Nuclear Repulsion | 2120.41186013 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.423261 |
| B1 | F4 | 1.424791 |
| B1 | O5 | 1.456106 |
| B1 | F3 | 1.380362 |
| O5 | H47 | 0.982209 |
| H6 | O14 | 0.958701 |
| H7 | O16 | 1.007324 |
| O8 | H12 | 0.958581 |
| O8 | H9 | 0.985309 |
| O10 | H49 | 0.982965 |
| O10 | H11 | 0.995633 |
| O10 | H13 | 1.320078 |
| H13 | O16 | 1.105501 |
| O14 | H15 | 0.977869 |
| O16 | H17 | 1.019260 |
| O18 | H19 | 0.958843 |
| O18 | H20 | 1.003864 |
| O21 | H23 | 0.962306 |
| O21 | H22 | 0.971626 |
| O24 | H26 | 0.976811 |
| O24 | H25 | 0.961650 |
| O27 | H28 | 0.972814 |
| O27 | H29 | 0.972198 |
| O30 | H31 | 0.972198 |
| O30 | H32 | 0.973671 |
| O33 | H35 | 0.985105 |
| O33 | H34 | 0.959354 |
| O36 | H37 | 0.979364 |
| O36 | H38 | 0.959606 |
| O39 | H41 | 0.968417 |
| O39 | H40 | 0.983532 |
| O42 | H43 | 0.993557 |
| O42 | H44 | 0.986401 |
| O45 | H46 | 0.980171 |
| O45 | H48 | 0.987886 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1468.30095117 | Eh |
| Nuclear Repulsion | 2120.41186013 | Eh |
| Electronic Energy | -3588.71281130 | Eh |
| One Electron Energy | -6261.31555436 | Eh |
| Two Electron Energy | 2672.60274307 | Eh |
| Potential Energy | -2927.57072417 | Eh |
| Kinetic Energy | 1459.26977301 | Eh |
| Virial Ratio | 2.00618883 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.50634 | -1.85389 | 1.65245 |
| y | 17.33958 | -17.28183 | 0.05775 |
| z | 15.75488 | -15.41767 | 0.33721 |
| μ [Debye] | 4.28927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1468.30095117 | Eh |
| Dispersion correction | -0.02422005 | Eh |
| Final Single Point Energy | -1468.14384152 | Eh |
| Nuclear Repulsion | 2120.41186013 | Eh |
Report data
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