GENERAL INFO
| Title: | /base-reactants/base-reactants-naphbpin base-reactants-naphbpin-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/201 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H19BO2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C5 | 1.107641 |
| H2 | C4 | 1.108529 |
| H3 | C4 | 1.107662 |
| C4 | H8 | 1.105214 |
| C4 | C11 | 1.525513 |
| C5 | C10 | 1.533346 |
| C5 | H6 | 1.107340 |
| C5 | H7 | 1.107498 |
| H9 | C12 | 1.105209 |
| C10 | O18 | 1.456071 |
| C10 | C12 | 1.525464 |
| C10 | C11 | 1.583398 |
| C11 | C17 | 1.533429 |
| C11 | O14 | 1.455636 |
| C12 | H19 | 1.107664 |
| C12 | H13 | 1.108528 |
| O14 | B16 | 1.380012 |
| H15 | C17 | 1.107338 |
| B16 | O18 | 1.379816 |
| B16 | C22 | 1.556744 |
| C17 | H20 | 1.107662 |
| C17 | H21 | 1.107494 |
| C22 | C24 | 1.431396 |
| C22 | C23 | 1.395973 |
| C23 | H34 | 1.102081 |
| C23 | C27 | 1.423742 |
| C24 | H32 | 1.100946 |
| C24 | C25 | 1.384468 |
| C25 | H33 | 1.101697 |
| C25 | C26 | 1.427181 |
| C26 | C31 | 1.425446 |
| C26 | C27 | 1.444136 |
| C27 | C28 | 1.426764 |
| C28 | H37 | 1.101452 |
| C28 | C29 | 1.386647 |
| C29 | C30 | 1.421867 |
| C29 | H38 | 1.100629 |
| C30 | C31 | 1.387412 |
| C30 | H35 | 1.100754 |
| C31 | H36 | 1.101443 |
Solvation input
| CPCM Dielectric | -0.00804020Eh |
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 | -794.18333045 | Eh |
| Nuclear Repulsion | 1354.60157615 | Eh |
| Electronic Energy | -2148.78490660 | Eh |
| One Electron Energy | -3769.45856295 | Eh |
| Two Electron Energy | 1620.67365635 | Eh |
| Potential Energy | -1584.98224756 | Eh |
| Kinetic Energy | 790.79891711 | Eh |
| Virial Ratio | 2.00427974 | |
| MP2 Energy | -795.60666645 | Eh |
| Dispersion correction | -0.025221191 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.21845 | -19.42349 | 0.79495 |
| y | -2.67260 | 2.48094 | -0.19166 |
| z | 5.36837 | -5.20919 | 0.15918 |
| μ [Debye] | 2.11752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -794.18333045 | Eh |
| CPCM Dielectric | -0.0080402 | Eh |
| Nuclear Repulsion | 1354.60157615 | Eh |
| MP2 Energy | -795.60666645 | Eh |
| Dispersion correction | -0.025221191 | Eh |
Report data
This HTML file
