GENERAL INFO
| Title: | /base-reactants/base-reactants-6cnnaphbpin/base-reactants-6cnnaphbpin-orcasp base_reactants_6cnnaphbpin |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5226 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C17H18BNO2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C5 | 1.107646 |
| H2 | C4 | 1.108432 |
| H3 | C4 | 1.107586 |
| C4 | H8 | 1.105170 |
| C4 | C11 | 1.525191 |
| C5 | H6 | 1.107289 |
| C5 | C10 | 1.532941 |
| C5 | H7 | 1.107372 |
| H9 | C12 | 1.105166 |
| C10 | C12 | 1.525135 |
| C10 | O18 | 1.458472 |
| C10 | C11 | 1.583794 |
| C11 | O14 | 1.458080 |
| C11 | C17 | 1.533022 |
| C12 | H19 | 1.107581 |
| C12 | H13 | 1.108438 |
| O14 | B16 | 1.377573 |
| H15 | C17 | 1.107302 |
| B16 | C22 | 1.559940 |
| B16 | O18 | 1.377310 |
| C17 | H20 | 1.107662 |
| C17 | H21 | 1.107370 |
| C22 | C24 | 1.431011 |
| C22 | C23 | 1.396028 |
| C23 | H34 | 1.101769 |
| C23 | C27 | 1.422460 |
| C24 | H32 | 1.100751 |
| C24 | C25 | 1.384232 |
| C25 | H33 | 1.101234 |
| C25 | C26 | 1.427621 |
| C26 | C31 | 1.420548 |
| C26 | C27 | 1.443978 |
| C27 | C28 | 1.427361 |
| C28 | H36 | 1.100910 |
| C28 | C29 | 1.382279 |
| C29 | C30 | 1.432748 |
| C29 | H37 | 1.099024 |
| C30 | C38 | 1.434150 |
| C30 | C31 | 1.398053 |
| C31 | H35 | 1.100040 |
| C38 | N39 | 1.174650 |
Solvation input
| CPCM Dielectric | -0.01164715Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -886.18852016 | Eh |
| Nuclear Repulsion | 1515.37495691 | Eh |
| Electronic Energy | -2401.56347707 | Eh |
| One Electron Energy | -4212.76006394 | Eh |
| Two Electron Energy | 1811.19658687 | Eh |
| Potential Energy | -1768.61448805 | Eh |
| Kinetic Energy | 882.42596789 | Eh |
| Virial Ratio | 2.00426387 | |
| MP2 Energy | -887.75768652 | Eh |
| Dispersion correction | -0.026801978 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.61207 | -33.32068 | 3.29140 |
| y | -3.20547 | 2.83024 | -0.37523 |
| z | 10.36605 | -9.48431 | 0.88174 |
| μ [Debye] | 8.71342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -886.18852016 | Eh |
| CPCM Dielectric | -0.01164715 | Eh |
| Nuclear Repulsion | 1515.37495691 | Eh |
| MP2 Energy | -887.75768652 | Eh |
| Dispersion correction | -0.026801978 | Eh |
Report data
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