GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-17-ts-t2-t3/3m-cyjohnphos-17-ts-t2-t3-orcasp 3m-cyjohnphos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4282 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.007240 |
| Pd1 | O2 | 2.010469 |
| Pd1 | P31 | 2.422786 |
| O2 | H3 | 0.978387 |
| O4 | H6 | 0.982999 |
| O4 | H5 | 0.981595 |
| O7 | B9 | 1.382292 |
| O7 | H8 | 0.992396 |
| B9 | O10 | 1.376752 |
| B9 | O11 | 1.376099 |
| O10 | H29 | 0.974646 |
| O11 | H30 | 0.974085 |
| C12 | C14 | 1.431847 |
| C12 | C13 | 1.394593 |
| C13 | H24 | 1.102351 |
| C13 | C17 | 1.429674 |
| C14 | C15 | 1.388471 |
| C14 | H22 | 1.100415 |
| C15 | H23 | 1.102337 |
| C15 | C16 | 1.426701 |
| C16 | C21 | 1.425540 |
| C16 | C17 | 1.442359 |
| C17 | C18 | 1.426086 |
| C18 | C19 | 1.387297 |
| C18 | H27 | 1.101862 |
| C19 | H28 | 1.100755 |
| C19 | C20 | 1.421528 |
| C20 | H25 | 1.100558 |
| C20 | C21 | 1.387509 |
| C21 | H26 | 1.101574 |
| P31 | C32 | 1.853343 |
| P31 | C70 | 1.873571 |
| P31 | C53 | 1.881173 |
| C32 | C33 | 1.423281 |
| C32 | C51 | 1.412825 |
| C33 | C34 | 1.492512 |
| C33 | C45 | 1.413169 |
| C34 | C35 | 1.412145 |
| C34 | C43 | 1.411798 |
| C35 | H36 | 1.100718 |
| C35 | C37 | 1.402898 |
| C37 | C39 | 1.407113 |
| C37 | H38 | 1.100397 |
| C39 | H40 | 1.101026 |
| C39 | C41 | 1.405507 |
| C41 | C43 | 1.405117 |
| C41 | H42 | 1.100097 |
| C43 | H44 | 1.100900 |
| C45 | C47 | 1.399908 |
| C45 | H46 | 1.100709 |
| C47 | H48 | 1.100525 |
| C47 | C49 | 1.401934 |
| C49 | H50 | 1.100497 |
| C49 | C51 | 1.401088 |
| C51 | H52 | 1.099132 |
| C53 | C54 | 1.535310 |
| C53 | H66 | 1.111222 |
| C53 | C67 | 1.538136 |
| C54 | H64 | 1.109747 |
| C54 | H65 | 1.112329 |
| C54 | C55 | 1.537816 |
| C55 | C58 | 1.533607 |
| C55 | H56 | 1.110517 |
| C55 | H57 | 1.113161 |
| C58 | C61 | 1.533372 |
| C58 | H59 | 1.110305 |
| C58 | H60 | 1.113597 |
| C61 | H63 | 1.110389 |
| C61 | C67 | 1.534368 |
| C61 | H62 | 1.113002 |
| C67 | H69 | 1.108233 |
| C67 | H68 | 1.112411 |
| C70 | H83 | 1.113627 |
| C70 | C71 | 1.543721 |
| C70 | C84 | 1.540536 |
| C71 | H81 | 1.111267 |
| C71 | C72 | 1.534376 |
| C71 | H82 | 1.115156 |
| C72 | H74 | 1.113631 |
| C72 | H73 | 1.111116 |
| C72 | C75 | 1.532633 |
| C75 | H76 | 1.110313 |
| C75 | H77 | 1.113063 |
| C75 | C78 | 1.533194 |
| C78 | H79 | 1.114664 |
| C78 | C84 | 1.534025 |
| C78 | H80 | 1.110156 |
| C84 | H86 | 1.109215 |
| C84 | H85 | 1.112732 |
Solvation input
| CPCM Dielectric | -0.01612395Eh |
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 | -2186.67105218 | Eh |
| Nuclear Repulsion | 6005.79374757 | Eh |
| Electronic Energy | -8192.46479975 | Eh |
| One Electron Energy | -15005.71422776 | Eh |
| Two Electron Energy | 6813.24942801 | Eh |
| Potential Energy | -4286.61120442 | Eh |
| Kinetic Energy | 2099.94015224 | Eh |
| Virial Ratio | 2.04130161 | |
| MP2 Energy | -2190.1694711 | Eh |
| Dispersion correction | -0.082524470 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.83610 | -60.27616 | 1.55994 |
| y | -15.66739 | 15.68765 | 0.02025 |
| z | 24.65345 | -23.76943 | 0.88402 |
| μ [Debye] | 4.55776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.67105218 | Eh |
| CPCM Dielectric | -0.01612395 | Eh |
| Nuclear Repulsion | 6005.79374757 | Eh |
| MP2 Energy | -2190.1694711 | Eh |
| Dispersion correction | -0.082524470 | Eh |
Report data
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