GENERAL INFO
| Title: | /7H2O/7H2O-solo/water CONF81_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/496159 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lamsabhi, Al Mokhtar: Yáñez, Manuel |
| Formula: | H14O7 |
| 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 | H3 | 0.985628 |
| O1 | H2 | 0.962532 |
| H4 | O11 | 0.984558 |
| O5 | H6 | 0.962540 |
| O5 | H9 | 0.978018 |
| O7 | H8 | 0.981071 |
| O7 | H10 | 0.976792 |
| O11 | H12 | 0.966285 |
| O13 | H15 | 0.984591 |
| O13 | H14 | 0.962240 |
| O16 | H18 | 0.962567 |
| O16 | H17 | 0.977678 |
| O19 | H20 | 0.989141 |
| O19 | H21 | 0.962074 |
Solvation input
| CPCM Dielectric | -0.06208621Eh |
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 | -534.00350033 | Eh |
| Nuclear Repulsion | 379.41369161 | Eh |
| Electronic Energy | -913.41719194 | Eh |
| One Electron Energy | -1492.01233187 | Eh |
| Two Electron Energy | 578.59513994 | Eh |
| Potential Energy | -1064.67791031 | Eh |
| Kinetic Energy | 530.67440998 | Eh |
| Virial Ratio | 2.00627332 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.71423 | -0.23928 | -0.95351 |
| y | -0.37127 | -0.17618 | -0.54745 |
| z | -0.66204 | -0.22047 | -0.88251 |
| μ [Debye] | 3.58358 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -534.00350033 | Eh |
| Dispersion correction | -0.00683485 | Eh |
| Final Single Point Energy | -533.95539932 | Eh |
| CPCM Dielectric | -0.06208621 | Eh |
| Nuclear Repulsion | 379.41369161 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.985620 |
| O1 | H2 | 0.962794 |
| H4 | O11 | 0.984629 |
| O5 | H6 | 0.962461 |
| O5 | H9 | 0.977832 |
| O7 | H8 | 0.981045 |
| O7 | H10 | 0.976581 |
| O11 | H12 | 0.962056 |
| O13 | H15 | 0.984409 |
| O13 | H14 | 0.961977 |
| O16 | H18 | 0.962070 |
| O16 | H17 | 0.977580 |
| O19 | H20 | 0.989148 |
| O19 | H21 | 0.962097 |
Solvation input
| CPCM Dielectric | -0.06204093Eh |
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 | -534.00354383 | Eh |
| Nuclear Repulsion | 379.52850803 | Eh |
| Electronic Energy | -913.53205185 | Eh |
| One Electron Energy | -1492.22815778 | Eh |
| Two Electron Energy | 578.69610592 | Eh |
| Potential Energy | -1064.69108442 | Eh |
| Kinetic Energy | 530.68754059 | Eh |
| Virial Ratio | 2.00624850 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.72838 | -0.23827 | -0.96665 |
| y | -0.38159 | -0.17664 | -0.55823 |
| z | -0.65398 | -0.21778 | -0.87176 |
| μ [Debye] | 3.60002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -534.00354383 | Eh |
| Dispersion correction | -0.00683893 | Eh |
| Final Single Point Energy | -533.95541814 | Eh |
| CPCM Dielectric | -0.06204093 | Eh |
| Nuclear Repulsion | 379.52850803 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.985620 |
| O1 | H2 | 0.962794 |
| H4 | O11 | 0.984629 |
| O5 | H6 | 0.962461 |
| O5 | H9 | 0.977832 |
| O7 | H8 | 0.981045 |
| O7 | H10 | 0.976581 |
| O11 | H12 | 0.962056 |
| O13 | H15 | 0.984409 |
| O13 | H14 | 0.961977 |
| O16 | H18 | 0.962070 |
| O16 | H17 | 0.977580 |
| O19 | H20 | 0.989148 |
| O19 | H21 | 0.962097 |
Solvation input
| CPCM Dielectric | -0.06204186Eh |
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 | -534.00350458 | Eh |
| Nuclear Repulsion | 379.52850803 | Eh |
| Electronic Energy | -913.53201261 | Eh |
| One Electron Energy | -1492.22616265 | Eh |
| Two Electron Energy | 578.69415005 | Eh |
| Potential Energy | -1064.68850782 | Eh |
| Kinetic Energy | 530.68500324 | Eh |
| Virial Ratio | 2.00625324 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.72838 | -0.23785 | -0.96623 |
| y | -0.38159 | -0.17648 | -0.55807 |
| z | -0.65398 | -0.21774 | -0.87173 |
| μ [Debye] | 3.59909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -534.00350458 | Eh |
| Dispersion correction | -0.00683893 | Eh |
| Final Single Point Energy | -533.9553789 | Eh |
| CPCM Dielectric | -0.06204186 | Eh |
| Nuclear Repulsion | 379.52850803 | Eh |
Report data
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