GENERAL INFO
| Title: | /base-catalysis/base-catalysis-11-naphbpinoh-h2o/base-catalysis-11-naphbpinoh-h2o-orcasp base-catalysis-11-naphbpinoh-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2744 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H22BO4 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C5 | 1.106192 |
| H2 | C4 | 1.110820 |
| H3 | C4 | 1.109004 |
| C4 | H8 | 1.106831 |
| C4 | C11 | 1.544368 |
| C5 | C10 | 1.532494 |
| C5 | H7 | 1.110758 |
| C5 | H6 | 1.109936 |
| H9 | C12 | 1.108626 |
| C10 | C12 | 1.542547 |
| C10 | O20 | 1.414850 |
| C10 | C11 | 1.584358 |
| C11 | C19 | 1.532828 |
| C11 | O15 | 1.412978 |
| C12 | H21 | 1.110498 |
| C12 | H13 | 1.107556 |
| O14 | H16 | 0.972451 |
| O14 | B18 | 1.495019 |
| O15 | B18 | 1.487623 |
| H17 | C19 | 1.106515 |
| B18 | C24 | 1.634422 |
| B18 | O20 | 1.500393 |
| C19 | H22 | 1.110831 |
| C19 | H23 | 1.109746 |
| C24 | C25 | 1.393791 |
| C24 | C26 | 1.435520 |
| C25 | H36 | 1.103837 |
| C25 | C29 | 1.427006 |
| C26 | C27 | 1.386854 |
| C26 | H34 | 1.105617 |
| C27 | H35 | 1.103906 |
| C27 | C28 | 1.427356 |
| C28 | C33 | 1.425447 |
| C28 | C29 | 1.446010 |
| C29 | C30 | 1.427064 |
| C30 | H39 | 1.102549 |
| C30 | C31 | 1.388988 |
| C31 | C32 | 1.421918 |
| C31 | H40 | 1.102044 |
| C32 | C33 | 1.389409 |
| C32 | H37 | 1.101922 |
| C33 | H38 | 1.102984 |
| O41 | H43 | 0.984420 |
| O41 | H42 | 0.992434 |
Solvation input
| CPCM Dielectric | -0.04027104Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| H | 1.2000 |
| C | 1.8500 |
| O | 2.2940 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -946.18830788 | Eh |
| Nuclear Repulsion | 1726.20582722 | Eh |
| Electronic Energy | -2672.39413510 | Eh |
| One Electron Energy | -4743.04173585 | Eh |
| Two Electron Energy | 2070.64760075 | Eh |
| Potential Energy | -1888.60038024 | Eh |
| Kinetic Energy | 942.41207236 | Eh |
| Virial Ratio | 2.00400699 | |
| MP2 Energy | -947.86327566 | Eh |
| Dispersion correction | -0.029134234 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.37670 | -18.81038 | -1.43368 |
| y | -5.43568 | 5.09080 | -0.34488 |
| z | 7.83763 | -5.76039 | 2.07724 |
| μ [Debye] | 6.47501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -946.18830788 | Eh |
| CPCM Dielectric | -0.04027104 | Eh |
| Nuclear Repulsion | 1726.20582722 | Eh |
| MP2 Energy | -947.86327566 | Eh |
| Dispersion correction | -0.029134234 | Eh |
Report data
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