GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-07-ts-c2-c3/3m-cyjohnphos-07-ts-c2-c3-orcasp 3m-cyjohnphos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4302 |
| 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 | C17 | 1.980311 |
| Pd1 | O7 | 2.195327 |
| Pd1 | P31 | 2.230213 |
| O2 | H3 | 0.972691 |
| O2 | B4 | 1.498964 |
| B4 | O7 | 1.534755 |
| B4 | O6 | 1.465924 |
| B4 | O5 | 1.446547 |
| O5 | H29 | 0.972199 |
| O6 | H30 | 0.973894 |
| O7 | H8 | 0.976658 |
| O9 | H10 | 1.011064 |
| O9 | H11 | 0.977589 |
| H12 | C14 | 1.099758 |
| H13 | C15 | 1.102241 |
| C14 | C17 | 1.430437 |
| C14 | C15 | 1.388523 |
| C15 | C18 | 1.426192 |
| H16 | C19 | 1.101678 |
| C17 | C20 | 1.392526 |
| C18 | C19 | 1.425344 |
| C18 | C21 | 1.442587 |
| C19 | C22 | 1.387867 |
| C20 | C21 | 1.426701 |
| C20 | H24 | 1.101549 |
| C21 | C25 | 1.426525 |
| C22 | H23 | 1.100673 |
| C22 | C26 | 1.421764 |
| C25 | H27 | 1.101436 |
| C25 | C26 | 1.387509 |
| C26 | H28 | 1.100909 |
| P31 | C32 | 1.854425 |
| P31 | C53 | 1.872736 |
| P31 | C70 | 1.869300 |
| C32 | C33 | 1.426375 |
| C32 | C51 | 1.412874 |
| C33 | C40 | 1.493170 |
| C33 | C34 | 1.412454 |
| C34 | H35 | 1.100693 |
| C34 | C36 | 1.400312 |
| C36 | H37 | 1.100366 |
| C36 | C38 | 1.400653 |
| C38 | C51 | 1.400459 |
| C38 | H39 | 1.099900 |
| C40 | C49 | 1.411279 |
| C40 | C41 | 1.411925 |
| C41 | C42 | 1.405278 |
| C41 | H48 | 1.101628 |
| C42 | H47 | 1.103176 |
| C42 | C43 | 1.405812 |
| C43 | C45 | 1.403424 |
| C43 | H44 | 1.100604 |
| C45 | C49 | 1.403315 |
| C45 | H46 | 1.100759 |
| C49 | H50 | 1.100949 |
| C51 | H52 | 1.097407 |
| C53 | H66 | 1.111070 |
| C53 | C54 | 1.538785 |
| C53 | C67 | 1.540053 |
| C54 | H64 | 1.108297 |
| C54 | H65 | 1.109643 |
| C54 | C55 | 1.536490 |
| C55 | H56 | 1.110491 |
| C55 | H57 | 1.112583 |
| C55 | C58 | 1.534373 |
| C58 | H60 | 1.113729 |
| C58 | H59 | 1.110264 |
| C58 | C61 | 1.534179 |
| C61 | C67 | 1.535266 |
| C61 | H63 | 1.110069 |
| C61 | H62 | 1.113356 |
| C67 | H69 | 1.108611 |
| C67 | H68 | 1.111424 |
| C70 | C71 | 1.542092 |
| C70 | C84 | 1.537039 |
| C70 | H83 | 1.113860 |
| C71 | H81 | 1.109513 |
| C71 | H82 | 1.110026 |
| C71 | C72 | 1.534232 |
| C72 | C75 | 1.534991 |
| C72 | H73 | 1.110015 |
| C72 | H74 | 1.113267 |
| C75 | C78 | 1.534823 |
| C75 | H77 | 1.113622 |
| C75 | H76 | 1.110215 |
| C78 | H80 | 1.110320 |
| C78 | H79 | 1.113507 |
| C78 | C84 | 1.537246 |
| C84 | H86 | 1.109068 |
| C84 | H85 | 1.111328 |
Solvation input
| CPCM Dielectric | -0.01666376Eh |
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 | -2186.71781350 | Eh |
| Nuclear Repulsion | 6133.52593486 | Eh |
| Electronic Energy | -8320.24374836 | Eh |
| One Electron Energy | -15261.24200367 | Eh |
| Two Electron Energy | 6940.99825531 | Eh |
| Potential Energy | -4286.65565484 | Eh |
| Kinetic Energy | 2099.93784134 | Eh |
| Virial Ratio | 2.04132502 | |
| MP2 Energy | -2190.22498982 | Eh |
| Dispersion correction | -0.085161837 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.01169 | -15.13834 | 0.87336 |
| y | 102.70742 | -100.33113 | 2.37629 |
| z | -70.23285 | 68.62546 | -1.60739 |
| μ [Debye] | 7.62251 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.7178135 | Eh |
| CPCM Dielectric | -0.01666376 | Eh |
| Nuclear Repulsion | 6133.52593486 | Eh |
| MP2 Energy | -2190.22498982 | Eh |
| Dispersion correction | -0.085161837 | Eh |
Report data
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