| Title: | /9H2O/9Agua-solo/water CONF128_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/497144 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H18O9 |
| Calculation type: | Single point |
| Method: | DFT ( pbeh-3c ) |
| Calculation type: | Single point |
| Method: | DFT ( pbeh-3c ) |
| Calculation type: | Single point |
| Method: | DFT ( pbeh-3c ) |
| Calculation type: | Single point |
| Method: | DFT ( pbeh-3c ) |
| Calculation type: | Single point |
| Method: | DFT ( pbeh-3c ) |
| Calculation type: | Single point |
| Method: | DFT ( pbeh-3c ) |
| Calculation type: | Single point |
| Method: | DFT ( pbeh-3c ) |
| Multiplicity | 1 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.987090 |
| O1 | H2 | 0.960311 |
| H4 | O15 | 0.961623 |
| H5 | O13 | 0.977805 |
| H6 | O17 | 0.961984 |
| O7 | H11 | 0.958535 |
| O7 | H8 | 0.976786 |
| O9 | H12 | 0.973835 |
| O9 | H10 | 0.979159 |
| O13 | H14 | 0.983036 |
| O15 | H16 | 0.990262 |
| O17 | H18 | 0.979718 |
| O19 | H21 | 0.980981 |
| O19 | H20 | 0.963159 |
| O22 | H24 | 0.990110 |
| O22 | H23 | 0.961730 |
| O25 | H27 | 0.961397 |
| O25 | H26 | 0.989059 |
| CPCM Dielectric | -0.08552148Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
| Value | Units | |
|---|---|---|
| Total Energy | -686.58755371 | Eh |
| Nuclear Repulsion | 597.32345971 | Eh |
| Electronic Energy | -1283.91101343 | Eh |
| One Electron Energy | -2136.44006799 | Eh |
| Two Electron Energy | 852.52905456 | Eh |
| Potential Energy | -1368.90348389 | Eh |
| Kinetic Energy | 682.31593018 | Eh |
| Virial Ratio | 2.00626048 |
| 0 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.34218 | -0.23264 | -0.57482 |
| y | 1.77402 | 0.33106 | 2.10508 |
| z | 1.38936 | 0.22371 | 1.61307 |
| μ [Debye] | 6.89749 |
| Total Energy | -686.58755371 | Eh |
| Dispersion correction | -0.0103331 | Eh |
| Final Single Point Energy | -686.52258711 | Eh |
| CPCM Dielectric | -0.08552148 | Eh |
| Nuclear Repulsion | 597.32345971 | Eh |
| Multiplicity | 1 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.987206 |
| O1 | H2 | 0.962217 |
| H4 | O15 | 0.962230 |
| H5 | O13 | 0.977809 |
| H6 | O17 | 0.962056 |
| O7 | H11 | 0.961418 |
| O7 | H8 | 0.977597 |
| O9 | H12 | 0.973581 |
| O9 | H10 | 0.979223 |
| O13 | H14 | 0.983009 |
| O15 | H16 | 0.990398 |
| O17 | H18 | 0.979746 |
| O19 | H21 | 0.982128 |
| O19 | H20 | 0.962949 |
| O22 | H24 | 0.990625 |
| O22 | H23 | 0.961869 |
| O25 | H27 | 0.962243 |
| O25 | H26 | 0.989556 |
| CPCM Dielectric | -0.08598195Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
| Value | Units | |
|---|---|---|
| Total Energy | -686.58770815 | Eh |
| Nuclear Repulsion | 597.30331121 | Eh |
| Electronic Energy | -1283.89101937 | Eh |
| One Electron Energy | -2136.39814730 | Eh |
| Two Electron Energy | 852.50712793 | Eh |
| Potential Energy | -1368.88610075 | Eh |
| Kinetic Energy | 682.29839260 | Eh |
| Virial Ratio | 2.00628657 |
| 0 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.36289 | -0.23571 | -0.59860 |
| y | 1.76233 | 0.32799 | 2.09032 |
| z | 1.39609 | 0.22602 | 1.62211 |
| μ [Debye] | 6.89526 |
| Total Energy | -686.58770815 | Eh |
| Dispersion correction | -0.0103354 | Eh |
| Final Single Point Energy | -686.52270347 | Eh |
| CPCM Dielectric | -0.08598195 | Eh |
| Nuclear Repulsion | 597.30331121 | Eh |
| Multiplicity | 1 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.987450 |
| O1 | H2 | 0.963401 |
| H4 | O15 | 0.962624 |
| H5 | O13 | 0.977893 |
| H6 | O17 | 0.962127 |
| O7 | H11 | 0.963440 |
| O7 | H8 | 0.978501 |
| O9 | H12 | 0.973494 |
| O9 | H10 | 0.979327 |
| O13 | H14 | 0.982948 |
| O15 | H16 | 0.990837 |
| O17 | H18 | 0.979761 |
| O19 | H21 | 0.983199 |
| O19 | H20 | 0.962908 |
| O22 | H24 | 0.990901 |
| O22 | H23 | 0.962125 |
| O25 | H27 | 0.962845 |
| O25 | H26 | 0.990171 |
| CPCM Dielectric | -0.08594559Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
| Value | Units | |
|---|---|---|
| Total Energy | -686.58781702 | Eh |
| Nuclear Repulsion | 597.45996929 | Eh |
| Electronic Energy | -1284.04778630 | Eh |
| One Electron Energy | -2136.72679507 | Eh |
| Two Electron Energy | 852.67900877 | Eh |
| Potential Energy | -1368.87746185 | Eh |
| Kinetic Energy | 682.28964483 | Eh |
| Virial Ratio | 2.00629963 |
| 0 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.33959 | -0.23989 | -0.57948 |
| y | 1.75503 | 0.32292 | 2.07795 |
| z | 1.41586 | 0.22950 | 1.64535 |
| μ [Debye] | 6.89613 |
| Total Energy | -686.58781702 | Eh |
| Dispersion correction | -0.01034055 | Eh |
| Final Single Point Energy | -686.52271745 | Eh |
| CPCM Dielectric | -0.08594559 | Eh |
| Nuclear Repulsion | 597.45996929 | Eh |
| Multiplicity | 1 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.987631 |
| O1 | H2 | 0.963013 |
| H4 | O15 | 0.962482 |
| H5 | O13 | 0.977918 |
| H6 | O17 | 0.962130 |
| O7 | H11 | 0.962821 |
| O7 | H8 | 0.978620 |
| O9 | H12 | 0.973696 |
| O9 | H10 | 0.979317 |
| O13 | H14 | 0.983047 |
| O15 | H16 | 0.991061 |
| O17 | H18 | 0.979715 |
| O19 | H21 | 0.983121 |
| O19 | H20 | 0.962954 |
| O22 | H24 | 0.990733 |
| O22 | H23 | 0.962191 |
| O25 | H27 | 0.962656 |
| O25 | H26 | 0.990268 |
| CPCM Dielectric | -0.08607207Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
| Value | Units | |
|---|---|---|
| Total Energy | -686.58789600 | Eh |
| Nuclear Repulsion | 597.54203552 | Eh |
| Electronic Energy | -1284.12993152 | Eh |
| One Electron Energy | -2136.88448831 | Eh |
| Two Electron Energy | 852.75455679 | Eh |
| Potential Energy | -1368.88296168 | Eh |
| Kinetic Energy | 682.29506568 | Eh |
| Virial Ratio | 2.00629175 |
| 0 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.35257 | -0.24210 | -0.59467 |
| y | 1.75157 | 0.32205 | 2.07363 |
| z | 1.41536 | 0.23015 | 1.64550 |
| μ [Debye] | 6.89630 |
| Total Energy | -686.587896 | Eh |
| Dispersion correction | -0.01034414 | Eh |
| Final Single Point Energy | -686.52276877 | Eh |
| CPCM Dielectric | -0.08607207 | Eh |
| Nuclear Repulsion | 597.54203552 | Eh |
| Multiplicity | 1 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.987795 |
| O1 | H2 | 0.962154 |
| H4 | O15 | 0.962156 |
| H5 | O13 | 0.977980 |
| H6 | O17 | 0.962115 |
| O7 | H11 | 0.961598 |
| O7 | H8 | 0.978722 |
| O9 | H12 | 0.974132 |
| O9 | H10 | 0.979299 |
| O13 | H14 | 0.983270 |
| O15 | H16 | 0.991331 |
| O17 | H18 | 0.979545 |
| O19 | H20 | 0.963104 |
| O19 | H21 | 0.982803 |
| O22 | H24 | 0.990445 |
| O22 | H23 | 0.962239 |
| O25 | H27 | 0.962231 |
| O25 | H26 | 0.990359 |
| CPCM Dielectric | -0.08619455Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
| Value | Units | |
|---|---|---|
| Total Energy | -686.58792453 | Eh |
| Nuclear Repulsion | 597.70895341 | Eh |
| Electronic Energy | -1284.29687794 | Eh |
| One Electron Energy | -2137.20548164 | Eh |
| Two Electron Energy | 852.90860370 | Eh |
| Potential Energy | -1368.88945194 | Eh |
| Kinetic Energy | 682.30152741 | Eh |
| Virial Ratio | 2.00628226 |
| 0 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.36355 | -0.24635 | -0.60990 |
| y | 1.73984 | 0.31932 | 2.05916 |
| z | 1.41825 | 0.23336 | 1.65161 |
| μ [Debye] | 6.88632 |
| Total Energy | -686.58792453 | Eh |
| Dispersion correction | -0.01035022 | Eh |
| Final Single Point Energy | -686.5227517 | Eh |
| CPCM Dielectric | -0.08619455 | Eh |
| Nuclear Repulsion | 597.70895341 | Eh |
| Multiplicity | 1 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.987984 |
| O1 | H2 | 0.962171 |
| H4 | O15 | 0.962093 |
| H5 | O13 | 0.977981 |
| H6 | O17 | 0.962085 |
| O7 | H11 | 0.961463 |
| O7 | H8 | 0.979064 |
| O9 | H12 | 0.974403 |
| O9 | H10 | 0.979306 |
| O13 | H14 | 0.983253 |
| O15 | H16 | 0.991772 |
| O17 | H18 | 0.979349 |
| O19 | H20 | 0.963148 |
| O19 | H21 | 0.982770 |
| O22 | H24 | 0.990233 |
| O22 | H23 | 0.962299 |
| O25 | H27 | 0.962196 |
| O25 | H26 | 0.990686 |
| CPCM Dielectric | -0.08624096Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
| Value | Units | |
|---|---|---|
| Total Energy | -686.58801938 | Eh |
| Nuclear Repulsion | 597.92730263 | Eh |
| Electronic Energy | -1284.51532200 | Eh |
| One Electron Energy | -2137.64344417 | Eh |
| Two Electron Energy | 853.12812216 | Eh |
| Potential Energy | -1368.89093008 | Eh |
| Kinetic Energy | 682.30291070 | Eh |
| Virial Ratio | 2.00628036 |
| 0 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.37169 | -0.25177 | -0.62347 |
| y | 1.71419 | 0.31541 | 2.02960 |
| z | 1.43945 | 0.23768 | 1.67713 |
| μ [Debye] | 6.87731 |
| Total Energy | -686.58801938 | Eh |
| Dispersion correction | -0.01035598 | Eh |
| Final Single Point Energy | -686.52277161 | Eh |
| CPCM Dielectric | -0.08624096 | Eh |
| Nuclear Repulsion | 597.92730263 | Eh |
| Multiplicity | 1 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.987984 |
| O1 | H2 | 0.962171 |
| H4 | O15 | 0.962093 |
| H5 | O13 | 0.977981 |
| H6 | O17 | 0.962085 |
| O7 | H11 | 0.961463 |
| O7 | H8 | 0.979064 |
| O9 | H12 | 0.974403 |
| O9 | H10 | 0.979306 |
| O13 | H14 | 0.983253 |
| O15 | H16 | 0.991772 |
| O17 | H18 | 0.979349 |
| O19 | H20 | 0.963148 |
| O19 | H21 | 0.982770 |
| O22 | H24 | 0.990233 |
| O22 | H23 | 0.962299 |
| O25 | H27 | 0.962196 |
| O25 | H26 | 0.990686 |
| CPCM Dielectric | -0.08624123Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
| Value | Units | |
|---|---|---|
| Total Energy | -686.58801190 | Eh |
| Nuclear Repulsion | 597.92730263 | Eh |
| Electronic Energy | -1284.51531453 | Eh |
| One Electron Energy | -2137.64303715 | Eh |
| Two Electron Energy | 853.12772262 | Eh |
| Potential Energy | -1368.89048599 | Eh |
| Kinetic Energy | 682.30247408 | Eh |
| Virial Ratio | 2.00628099 |
| 0 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.37169 | -0.25179 | -0.62348 |
| y | 1.71419 | 0.31549 | 2.02968 |
| z | 1.43945 | 0.23755 | 1.67700 |
| μ [Debye] | 6.87727 |
| Total Energy | -686.5880119 | Eh |
| Dispersion correction | -0.01035598 | Eh |
| Final Single Point Energy | -686.52276413 | Eh |
| CPCM Dielectric | -0.08624123 | Eh |
| Nuclear Repulsion | 597.92730263 | Eh |