GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome14-ts-t1-t2/3h-ptbu3-6ome14-ts-t1-t2-orcasp 3h_ptbu3_6ome14_ts_t1_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5576 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.156334 |
| Pd1 | O4 | 2.111873 |
| Pd1 | O2 | 1.982962 |
| Pd1 | P27 | 2.359481 |
| O2 | H3 | 0.978318 |
| O4 | B7 | 1.505231 |
| O4 | H6 | 0.976646 |
| O5 | B7 | 1.414438 |
| O5 | H26 | 0.972705 |
| B7 | C9 | 1.918264 |
| B7 | O8 | 1.412781 |
| O8 | H25 | 0.972339 |
| C9 | C11 | 1.439513 |
| C9 | C10 | 1.404253 |
| C10 | H21 | 1.102059 |
| C10 | C14 | 1.420237 |
| C11 | H19 | 1.102087 |
| C11 | C12 | 1.383996 |
| C12 | H20 | 1.101865 |
| C12 | C13 | 1.429093 |
| C13 | C18 | 1.423212 |
| C13 | C14 | 1.443503 |
| C14 | C15 | 1.429666 |
| C15 | H23 | 1.101166 |
| C15 | C16 | 1.379958 |
| C16 | C17 | 1.429527 |
| C16 | H24 | 1.099535 |
| C17 | C18 | 1.395759 |
| C17 | O67 | 1.358910 |
| C18 | H22 | 1.098491 |
| P27 | C54 | 1.941710 |
| P27 | C28 | 1.941157 |
| P27 | C41 | 1.937357 |
| C28 | C33 | 1.542632 |
| C28 | C29 | 1.540912 |
| C28 | C37 | 1.539613 |
| C29 | H30 | 1.108081 |
| C29 | H32 | 1.104632 |
| C29 | H31 | 1.110768 |
| C33 | H34 | 1.110713 |
| C33 | H36 | 1.102477 |
| C33 | H35 | 1.108193 |
| C37 | H40 | 1.105628 |
| C37 | H38 | 1.111316 |
| C37 | H39 | 1.104696 |
| C41 | C50 | 1.539642 |
| C41 | C42 | 1.546435 |
| C41 | C46 | 1.543287 |
| C42 | H45 | 1.111266 |
| C42 | H44 | 1.102416 |
| C42 | H43 | 1.108438 |
| C46 | H47 | 1.110748 |
| C46 | H48 | 1.106014 |
| C46 | H49 | 1.107584 |
| C50 | H53 | 1.105281 |
| C50 | H51 | 1.111161 |
| C50 | H52 | 1.106456 |
| C54 | C55 | 1.542581 |
| C54 | C63 | 1.538417 |
| C54 | C59 | 1.545504 |
| C55 | H58 | 1.110708 |
| C55 | H57 | 1.105929 |
| C55 | H56 | 1.107198 |
| C59 | H61 | 1.110782 |
| C59 | H60 | 1.102616 |
| C59 | H62 | 1.108953 |
| C63 | H66 | 1.111194 |
| C63 | H65 | 1.105764 |
| C63 | H64 | 1.105488 |
| O67 | C68 | 1.415354 |
| C68 | H69 | 1.113129 |
| C68 | H71 | 1.113145 |
| C68 | H70 | 1.105616 |
Solvation input
| CPCM Dielectric | -0.01722930Eh |
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 | -1766.28272689 | Eh |
| Nuclear Repulsion | 3939.80076665 | Eh |
| Electronic Energy | -5706.08349353 | Eh |
| One Electron Energy | -10314.34698484 | Eh |
| Two Electron Energy | 4608.26349130 | Eh |
| Potential Energy | -3447.45503603 | Eh |
| Kinetic Energy | 1681.17230915 | Eh |
| Virial Ratio | 2.05062564 | |
| MP2 Energy | -1769.03998691 | Eh |
| Dispersion correction | -0.061812809 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.27044 | -8.68136 | 1.58908 |
| y | -32.83856 | 32.52330 | -0.31526 |
| z | 18.01291 | -16.68572 | 1.32719 |
| μ [Debye] | 5.32322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.28272689 | Eh |
| CPCM Dielectric | -0.0172293 | Eh |
| Nuclear Repulsion | 3939.80076665 | Eh |
| MP2 Energy | -1769.03998691 | Eh |
| Dispersion correction | -0.061812809 | Eh |
Report data
This HTML file
