GENERAL INFO
| Title: | /base-reactants/base-reactants-naphbpinoh base-reactants-naphbpinoh-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/199 |
| 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 |
|---|---|---|
| H1 | C5 | 1.108350 |
| H2 | C4 | 1.110999 |
| H3 | C4 | 1.110046 |
| C4 | C11 | 1.534827 |
| C4 | H8 | 1.106674 |
| C5 | H7 | 1.111488 |
| C5 | H6 | 1.108827 |
| C5 | C10 | 1.547760 |
| H9 | C12 | 1.106263 |
| C10 | O20 | 1.405180 |
| C10 | C12 | 1.535191 |
| C10 | C11 | 1.586844 |
| C11 | O15 | 1.408524 |
| C11 | C19 | 1.544904 |
| C12 | H21 | 1.110220 |
| C12 | H13 | 1.111384 |
| O14 | H16 | 0.973671 |
| O14 | B18 | 1.454535 |
| O15 | B18 | 1.506060 |
| H17 | C19 | 1.108939 |
| B18 | C24 | 1.636683 |
| B18 | O20 | 1.517852 |
| C19 | H23 | 1.110729 |
| C19 | H22 | 1.106895 |
| C24 | C26 | 1.430904 |
| C24 | C25 | 1.393648 |
| C25 | H36 | 1.103619 |
| C25 | C29 | 1.426004 |
| C26 | H34 | 1.102373 |
| C26 | C27 | 1.387785 |
| C27 | H35 | 1.104100 |
| C27 | C28 | 1.426519 |
| C28 | C33 | 1.425497 |
| C28 | C29 | 1.446699 |
| C29 | C30 | 1.427526 |
| C30 | H39 | 1.102563 |
| C30 | C31 | 1.388815 |
| C31 | C32 | 1.422285 |
| C31 | H40 | 1.102142 |
| C32 | H37 | 1.101992 |
| C32 | C33 | 1.389382 |
| C33 | H38 | 1.103175 |
Solvation input
| CPCM Dielectric | -0.04297227Eh |
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 | -869.92237862 | Eh |
| Nuclear Repulsion | 1553.33541813 | Eh |
| Electronic Energy | -2423.25779675 | Eh |
| One Electron Energy | -4292.13374017 | Eh |
| Two Electron Energy | 1868.87594342 | Eh |
| Potential Energy | -1736.27459231 | Eh |
| Kinetic Energy | 866.35221369 | Eh |
| Virial Ratio | 2.00412092 | |
| MP2 Energy | -871.475152 | Eh |
| Dispersion correction | -0.027507461 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.36432 | -17.98766 | -0.62334 |
| y | 2.62736 | -2.30705 | 0.32031 |
| z | -10.32125 | 8.56598 | -1.75527 |
| μ [Debye] | 4.80400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -869.92237862 | Eh |
| CPCM Dielectric | -0.04297227 | Eh |
| Nuclear Repulsion | 1553.33541813 | Eh |
| MP2 Energy | -871.475152 | Eh |
| Dispersion correction | -0.027507461 | Eh |
Report data
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