GENERAL INFO
| Title: | /base-catalysis/base-catalysis-12-ts-naphbpinoh-ts1 base-catalysis-12-ts-naphbpinoh-ts1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/231 |
| 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 |
|---|---|---|
| B1 | O12 | 1.431740 |
| B1 | O2 | 1.370408 |
| B1 | O14 | 1.411173 |
| O2 | H6 | 1.008955 |
| H3 | O5 | 0.977866 |
| H4 | O5 | 1.080533 |
| H7 | C9 | 1.107316 |
| H8 | C9 | 1.108612 |
| C9 | C13 | 1.540122 |
| C9 | H10 | 1.109611 |
| H11 | C15 | 1.105888 |
| O12 | C13 | 1.426404 |
| C13 | C16 | 1.601935 |
| C13 | C19 | 1.532466 |
| O14 | C16 | 1.426462 |
| C15 | H18 | 1.109748 |
| C15 | C16 | 1.535192 |
| C15 | H20 | 1.108675 |
| C16 | C22 | 1.537582 |
| H17 | C19 | 1.109349 |
| C19 | H21 | 1.109787 |
| C19 | H23 | 1.105136 |
| C22 | H24 | 1.104068 |
| C22 | H26 | 1.109115 |
| C22 | H25 | 1.107955 |
| H27 | C28 | 1.110026 |
| C28 | C32 | 1.429478 |
| C28 | C29 | 1.398275 |
| C29 | C34 | 1.434455 |
| H30 | C31 | 1.103255 |
| C31 | C33 | 1.388869 |
| C31 | C32 | 1.427332 |
| C32 | C36 | 1.446632 |
| C33 | H35 | 1.102385 |
| C33 | C39 | 1.422603 |
| C34 | C37 | 1.390168 |
| C34 | H38 | 1.106315 |
| C36 | C40 | 1.425646 |
| C36 | C37 | 1.426577 |
| C37 | H42 | 1.105421 |
| C39 | H41 | 1.102055 |
| C39 | C40 | 1.389509 |
| C40 | H43 | 1.103252 |
Solvation input
| CPCM Dielectric | -0.04268209Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 1.9200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -946.12874458 | Eh |
| Nuclear Repulsion | 1750.69254909 | Eh |
| Electronic Energy | -2696.82129366 | Eh |
| One Electron Energy | -4791.23490692 | Eh |
| Two Electron Energy | 2094.41361326 | Eh |
| Potential Energy | -1888.49764154 | Eh |
| Kinetic Energy | 942.36889696 | Eh |
| Virial Ratio | 2.00398978 | |
| MP2 Energy | -947.80868624 | Eh |
| Dispersion correction | -0.030119727 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.23751 | 9.55635 | 0.31884 |
| y | -7.22803 | 5.88195 | -1.34608 |
| z | 13.01887 | -9.70536 | 3.31351 |
| μ [Debye] | 9.12676 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -946.12874458 | Eh |
| CPCM Dielectric | -0.04268209 | Eh |
| Nuclear Repulsion | 1750.69254909 | Eh |
| MP2 Energy | -947.80868624 | Eh |
| Dispersion correction | -0.030119727 | Eh |
Report data
This HTML file
