GENERAL INFO
| Title: | /3b-potol3/3b-potol3-05-c2/3b-potol3-05-c2-orcasp 3b-potol3-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5076 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.141834 |
| Pd1 | C9 | 1.978748 |
| Pd1 | O7 | 2.199674 |
| Pd1 | P28 | 2.246073 |
| O2 | H3 | 0.975599 |
| O2 | B4 | 1.557214 |
| B4 | O5 | 1.440485 |
| B4 | O7 | 1.548127 |
| B4 | O6 | 1.419605 |
| O5 | H27 | 0.972243 |
| O6 | H26 | 0.971787 |
| O7 | H8 | 0.976280 |
| C9 | C10 | 1.391205 |
| C9 | C11 | 1.430533 |
| C10 | H21 | 1.101338 |
| C10 | C14 | 1.427111 |
| C11 | C12 | 1.387821 |
| C11 | H19 | 1.101427 |
| C12 | C13 | 1.426386 |
| C12 | H20 | 1.102070 |
| C13 | C14 | 1.442777 |
| C13 | C18 | 1.425558 |
| C14 | C15 | 1.426496 |
| C15 | H24 | 1.101375 |
| C15 | C16 | 1.387512 |
| C16 | H25 | 1.100903 |
| C16 | C17 | 1.421727 |
| C17 | H22 | 1.100656 |
| C17 | C18 | 1.387809 |
| C18 | H23 | 1.101668 |
| P28 | C57 | 1.855075 |
| P28 | C43 | 1.848878 |
| P28 | C29 | 1.842712 |
| C29 | C30 | 1.423787 |
| C29 | C41 | 1.410777 |
| C30 | C35 | 1.409836 |
| C30 | C31 | 1.505885 |
| C31 | H32 | 1.104565 |
| C31 | H34 | 1.107439 |
| C31 | H33 | 1.110891 |
| C35 | C37 | 1.400578 |
| C35 | H36 | 1.101132 |
| C37 | C39 | 1.402311 |
| C37 | H38 | 1.100610 |
| C39 | C41 | 1.401272 |
| C39 | H40 | 1.100243 |
| C41 | H42 | 1.099157 |
| C43 | C52 | 1.422409 |
| C43 | C44 | 1.412544 |
| C44 | C46 | 1.399969 |
| C44 | H45 | 1.100450 |
| C46 | H47 | 1.100284 |
| C46 | C48 | 1.402375 |
| C48 | C49 | 1.400521 |
| C48 | H51 | 1.100643 |
| C49 | C52 | 1.412099 |
| C49 | H50 | 1.101245 |
| C52 | C53 | 1.504354 |
| C53 | H56 | 1.106618 |
| C53 | H54 | 1.112881 |
| C53 | H55 | 1.109061 |
| C57 | C58 | 1.412257 |
| C57 | C66 | 1.426844 |
| C58 | C60 | 1.400503 |
| C58 | H59 | 1.098809 |
| C60 | C62 | 1.401730 |
| C60 | H61 | 1.100198 |
| C62 | H65 | 1.100596 |
| C62 | C63 | 1.400446 |
| C63 | H64 | 1.101489 |
| C63 | C66 | 1.412292 |
| C66 | C67 | 1.508348 |
| C67 | H68 | 1.108614 |
| C67 | H69 | 1.114538 |
| C67 | H70 | 1.105194 |
Solvation input
| CPCM Dielectric | -0.01757728Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1990.55080298 | Eh |
| Nuclear Repulsion | 4948.71651263 | Eh |
| Electronic Energy | -6939.26731562 | Eh |
| One Electron Energy | -12628.54349227 | Eh |
| Two Electron Energy | 5689.27617666 | Eh |
| Potential Energy | -3894.95124869 | Eh |
| Kinetic Energy | 1904.40044571 | Eh |
| Virial Ratio | 2.04523752 | |
| MP2 Energy | -1993.65684487 | Eh |
| Dispersion correction | -0.073141889 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.38246 | 5.01277 | 0.63031 |
| y | -102.91089 | 99.98777 | -2.92311 |
| z | 37.09562 | -37.11901 | -0.02339 |
| μ [Debye] | 7.60097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1990.55080298 | Eh |
| CPCM Dielectric | -0.01757728 | Eh |
| Nuclear Repulsion | 4948.71651263 | Eh |
| MP2 Energy | -1993.65684487 | Eh |
| Dispersion correction | -0.073141889 | Eh |
Report data
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