GENERAL INFO
| Title: | /base-catalysis/base-catalysis-10-ts-naphbpinoh-ts0 base-catalysis-10-ts-naphbpinoh-ts0-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/235 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H20BO3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | B3 | 1.378087 |
| O1 | H2 | 1.025974 |
| B3 | O11 | 1.413778 |
| B3 | O9 | 1.415335 |
| H4 | C6 | 1.107620 |
| H5 | C6 | 1.108462 |
| C6 | C10 | 1.539092 |
| C6 | H7 | 1.109575 |
| H8 | C12 | 1.106107 |
| O9 | C10 | 1.427112 |
| C10 | C16 | 1.531995 |
| C10 | C13 | 1.596683 |
| O11 | C13 | 1.429636 |
| C12 | H17 | 1.108853 |
| C12 | C13 | 1.533053 |
| C12 | H15 | 1.109869 |
| C13 | C19 | 1.537572 |
| H14 | C16 | 1.109202 |
| C16 | H18 | 1.109931 |
| C16 | H20 | 1.105417 |
| C19 | H23 | 1.109177 |
| C19 | H22 | 1.108227 |
| C19 | H21 | 1.105178 |
| H24 | C26 | 1.102609 |
| H25 | C27 | 1.103414 |
| C26 | C27 | 1.388935 |
| C26 | C29 | 1.422984 |
| C27 | C30 | 1.428004 |
| H28 | C32 | 1.109592 |
| C29 | H31 | 1.102194 |
| C29 | C33 | 1.389635 |
| C30 | C32 | 1.430764 |
| C30 | C34 | 1.447141 |
| C32 | C35 | 1.399908 |
| C33 | H36 | 1.103549 |
| C33 | C34 | 1.425818 |
| C34 | C37 | 1.425816 |
| C35 | C38 | 1.437215 |
| C37 | H39 | 1.106222 |
| C37 | C38 | 1.392216 |
| C38 | H40 | 1.108869 |
Solvation input
| CPCM Dielectric | -0.04377566Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -869.86681570 | Eh |
| Nuclear Repulsion | 1551.01670687 | Eh |
| Electronic Energy | -2420.88352257 | Eh |
| One Electron Energy | -4286.22760230 | Eh |
| Two Electron Energy | 1865.34407974 | Eh |
| Potential Energy | -1736.17498329 | Eh |
| Kinetic Energy | 866.30816760 | Eh |
| Virial Ratio | 2.00410783 | |
| MP2 Energy | -871.42023534 | Eh |
| Dispersion correction | -0.027669655 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.19732 | 6.96579 | 0.76847 |
| y | -5.03974 | 4.04454 | -0.99520 |
| z | -16.33524 | 13.36809 | -2.96714 |
| μ [Debye] | 8.19110 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -869.8668157 | Eh |
| CPCM Dielectric | -0.04377566 | Eh |
| Nuclear Repulsion | 1551.01670687 | Eh |
| MP2 Energy | -871.42023534 | Eh |
| Dispersion correction | -0.027669655 | Eh |
Report data
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