GENERAL INFO
| Title: | /8H2O/8h2O-solo/water CONF15_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495701 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H16O8 |
| 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 |
|---|---|---|
| O1 | H2 | 0.991078 |
| O1 | H3 | 0.962153 |
| H4 | O12 | 0.971490 |
| H5 | O14 | 0.976559 |
| O6 | H7 | 0.981365 |
| O6 | H10 | 0.974023 |
| O8 | H11 | 0.983005 |
| O8 | H9 | 0.963681 |
| O12 | H13 | 0.962444 |
| O14 | H15 | 0.975162 |
| O16 | H18 | 0.983423 |
| O16 | H17 | 0.962423 |
| O19 | H21 | 0.973625 |
| O19 | H20 | 0.978139 |
| O22 | H24 | 0.988462 |
| O22 | H23 | 0.962269 |
Solvation input
| CPCM Dielectric | -0.06348384Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -610.30228847 | Eh |
| Nuclear Repulsion | 503.31379123 | Eh |
| Electronic Energy | -1113.61607970 | Eh |
| One Electron Energy | -1843.70576082 | Eh |
| Two Electron Energy | 730.08968111 | Eh |
| Potential Energy | -1216.75399005 | Eh |
| Kinetic Energy | 606.45170158 | Eh |
| Virial Ratio | 2.00634937 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.23064 | -0.01986 | -0.25050 |
| y | 0.53683 | 0.01249 | 0.54932 |
| z | 0.80548 | -0.19707 | 0.60840 |
| μ [Debye] | 2.17864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -610.30228847 | Eh |
| Dispersion correction | -0.0095086 | Eh |
| Final Single Point Energy | -610.24011292 | Eh |
| CPCM Dielectric | -0.06348384 | Eh |
| Nuclear Repulsion | 503.31379123 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H2 | 0.990785 |
| O1 | H3 | 0.962070 |
| H4 | O12 | 0.971231 |
| H5 | O14 | 0.976358 |
| O6 | H7 | 0.981327 |
| O6 | H10 | 0.974036 |
| O8 | H11 | 0.983061 |
| O8 | H9 | 0.962530 |
| O12 | H13 | 0.962650 |
| O14 | H15 | 0.975013 |
| O16 | H18 | 0.983326 |
| O16 | H17 | 0.961934 |
| O19 | H21 | 0.973453 |
| O19 | H20 | 0.977933 |
| O22 | H24 | 0.988178 |
| O22 | H23 | 0.961964 |
Solvation input
| CPCM Dielectric | -0.06345312Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -610.30225206 | Eh |
| Nuclear Repulsion | 503.17378250 | Eh |
| Electronic Energy | -1113.47603456 | Eh |
| One Electron Energy | -1843.43500551 | Eh |
| Two Electron Energy | 729.95897094 | Eh |
| Potential Energy | -1216.76012042 | Eh |
| Kinetic Energy | 606.45786836 | Eh |
| Virial Ratio | 2.00633908 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.23272 | -0.02049 | -0.25321 |
| y | 0.53538 | 0.01402 | 0.54940 |
| z | 0.77079 | -0.19900 | 0.57179 |
| μ [Debye] | 2.11581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -610.30225206 | Eh |
| Dispersion correction | -0.00950003 | Eh |
| Final Single Point Energy | -610.24012827 | Eh |
| CPCM Dielectric | -0.06345312 | Eh |
| Nuclear Repulsion | 503.1737825 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H2 | 0.990785 |
| O1 | H3 | 0.962070 |
| H4 | O12 | 0.971231 |
| H5 | O14 | 0.976358 |
| O6 | H7 | 0.981327 |
| O6 | H10 | 0.974036 |
| O8 | H11 | 0.983061 |
| O8 | H9 | 0.962530 |
| O12 | H13 | 0.962650 |
| O14 | H15 | 0.975013 |
| O16 | H18 | 0.983326 |
| O16 | H17 | 0.961934 |
| O19 | H21 | 0.973453 |
| O19 | H20 | 0.977933 |
| O22 | H24 | 0.988178 |
| O22 | H23 | 0.961964 |
Solvation input
| CPCM Dielectric | -0.06345360Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -610.30223321 | Eh |
| Nuclear Repulsion | 503.17378250 | Eh |
| Electronic Energy | -1113.47601571 | Eh |
| One Electron Energy | -1843.43392232 | Eh |
| Two Electron Energy | 729.95790661 | Eh |
| Potential Energy | -1216.75883298 | Eh |
| Kinetic Energy | 606.45659977 | Eh |
| Virial Ratio | 2.00634115 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.23272 | -0.02068 | -0.25340 |
| y | 0.53538 | 0.01423 | 0.54961 |
| z | 0.77079 | -0.19888 | 0.57191 |
| μ [Debye] | 2.11652 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -610.30223321 | Eh |
| Dispersion correction | -0.00950003 | Eh |
| Final Single Point Energy | -610.24010942 | Eh |
| CPCM Dielectric | -0.0634536 | Eh |
| Nuclear Repulsion | 503.1737825 | Eh |
Report data
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