GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-37-yb 3d-cyjohnphos-37-yb-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1318 |
| 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 | O4 | 2.132955 |
| Pd1 | O2 | 2.000273 |
| Pd1 | O28 | 2.140630 |
| Pd1 | P31 | 2.260503 |
| O2 | H3 | 0.979849 |
| O4 | H6 | 0.985521 |
| O4 | B7 | 1.546385 |
| O5 | B7 | 1.429553 |
| O5 | H26 | 0.974247 |
| B7 | C9 | 1.630238 |
| B7 | O8 | 1.515721 |
| O8 | H27 | 0.973377 |
| C9 | C10 | 1.394628 |
| C9 | C11 | 1.432308 |
| C10 | H21 | 1.103470 |
| C10 | C14 | 1.425382 |
| C11 | C12 | 1.387513 |
| C11 | H19 | 1.102143 |
| C12 | H20 | 1.102404 |
| C12 | C13 | 1.426759 |
| C13 | C18 | 1.425463 |
| C13 | C14 | 1.442708 |
| C14 | C15 | 1.426643 |
| C15 | C16 | 1.388420 |
| C15 | H24 | 1.102152 |
| C16 | H25 | 1.101057 |
| C16 | C17 | 1.421967 |
| C17 | C18 | 1.388427 |
| C17 | H22 | 1.100627 |
| C18 | H23 | 1.101839 |
| O28 | H29 | 0.983226 |
| O28 | H30 | 1.062746 |
| P31 | C49 | 1.853893 |
| P31 | C67 | 1.864096 |
| P31 | C32 | 1.882718 |
| C32 | C33 | 1.538719 |
| C32 | C46 | 1.540440 |
| C32 | H45 | 1.112738 |
| C33 | H44 | 1.112258 |
| C33 | C34 | 1.537384 |
| C33 | H43 | 1.108002 |
| C34 | H35 | 1.110344 |
| C34 | C37 | 1.532543 |
| C34 | H36 | 1.112405 |
| C37 | C40 | 1.532551 |
| C37 | H39 | 1.113579 |
| C37 | H38 | 1.110271 |
| C40 | H42 | 1.110312 |
| C40 | C46 | 1.534729 |
| C40 | H41 | 1.113334 |
| C46 | H48 | 1.105457 |
| C46 | H47 | 1.112363 |
| C49 | C58 | 1.421729 |
| C49 | C50 | 1.414125 |
| C50 | C51 | 1.400359 |
| C50 | H57 | 1.099187 |
| C51 | H52 | 1.100331 |
| C51 | C53 | 1.402104 |
| C53 | C55 | 1.399486 |
| C53 | H54 | 1.100456 |
| C55 | H56 | 1.100549 |
| C55 | C58 | 1.413481 |
| C58 | C59 | 1.490590 |
| C59 | C66 | 1.414545 |
| C59 | C60 | 1.410475 |
| C60 | C61 | 1.406946 |
| C60 | H84 | 1.100891 |
| C61 | H62 | 1.100761 |
| C61 | C63 | 1.406108 |
| C63 | C64 | 1.402696 |
| C63 | H85 | 1.099923 |
| C64 | H65 | 1.099179 |
| C64 | C66 | 1.404601 |
| C66 | H86 | 1.099956 |
| C67 | C68 | 1.541392 |
| C67 | H80 | 1.113372 |
| C67 | C81 | 1.539949 |
| C68 | H69 | 1.111085 |
| C68 | C71 | 1.534010 |
| C68 | H70 | 1.109479 |
| C71 | H72 | 1.110103 |
| C71 | H73 | 1.114474 |
| C71 | C74 | 1.533610 |
| C74 | C77 | 1.532393 |
| C74 | H76 | 1.110261 |
| C74 | H75 | 1.113393 |
| C77 | H79 | 1.113900 |
| C77 | C81 | 1.533010 |
| C77 | H78 | 1.109045 |
| C81 | H82 | 1.110311 |
| C81 | H83 | 1.108871 |
Solvation input
| CPCM Dielectric | -0.01782771Eh |
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 | -2186.67833137 | Eh |
| Nuclear Repulsion | 6216.82015258 | Eh |
| Electronic Energy | -8403.49848395 | Eh |
| One Electron Energy | -15427.82419362 | Eh |
| Two Electron Energy | 7024.32570966 | Eh |
| Potential Energy | -4286.46477573 | Eh |
| Kinetic Energy | 2099.78644435 | Eh |
| Virial Ratio | 2.04138130 | |
| MP2 Energy | -2190.18107447 | Eh |
| Dispersion correction | -0.085986659 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.72056 | -33.41340 | 3.30716 |
| y | -105.64971 | 104.64249 | -1.00722 |
| z | 45.51702 | -43.86245 | 1.65457 |
| μ [Debye] | 9.74188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.67833137 | Eh |
| CPCM Dielectric | -0.01782771 | Eh |
| Nuclear Repulsion | 6216.82015258 | Eh |
| MP2 Energy | -2190.18107447 | Eh |
| Dispersion correction | -0.085986659 | Eh |
Report data
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