GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome17-ts-t2-t3/3t-tbujohnphos-6ome17-ts-t2-t3-orcasp 3t_tbujohnphos_6ome17_ts_t2_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5272 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.005414 |
| Pd1 | O2 | 2.022471 |
| Pd1 | P30 | 2.451239 |
| O2 | H3 | 0.977951 |
| O4 | H5 | 0.984019 |
| O4 | H6 | 0.981900 |
| O7 | H8 | 0.973407 |
| O7 | B9 | 1.395702 |
| B9 | O10 | 1.377011 |
| B9 | O11 | 1.359444 |
| O10 | H28 | 0.973487 |
| O11 | H29 | 0.994557 |
| C12 | C14 | 1.433534 |
| C12 | C13 | 1.393164 |
| C13 | C17 | 1.431891 |
| C13 | H24 | 1.102975 |
| C14 | H22 | 1.102778 |
| C14 | C15 | 1.386054 |
| C15 | C16 | 1.429567 |
| C15 | H23 | 1.102044 |
| C16 | C21 | 1.417892 |
| C16 | C17 | 1.442437 |
| C17 | C18 | 1.421316 |
| C18 | H26 | 1.101863 |
| C18 | C19 | 1.389233 |
| C19 | C20 | 1.426008 |
| C19 | H27 | 1.098223 |
| C20 | C21 | 1.395952 |
| C20 | O78 | 1.364563 |
| C21 | H25 | 1.100066 |
| P30 | C52 | 1.929425 |
| P30 | C65 | 1.934902 |
| P30 | C31 | 1.862499 |
| C31 | C32 | 1.423802 |
| C31 | C50 | 1.414363 |
| C32 | C33 | 1.494154 |
| C32 | C44 | 1.416226 |
| C33 | C34 | 1.411819 |
| C33 | C42 | 1.412705 |
| C34 | C36 | 1.405808 |
| C34 | H35 | 1.100847 |
| C36 | H37 | 1.100628 |
| C36 | C38 | 1.407532 |
| C38 | H39 | 1.101013 |
| C38 | C40 | 1.404476 |
| C40 | H41 | 1.100148 |
| C40 | C42 | 1.404565 |
| C42 | H43 | 1.101193 |
| C44 | C46 | 1.398132 |
| C44 | H45 | 1.100544 |
| C46 | H47 | 1.100513 |
| C46 | C48 | 1.401065 |
| C48 | C50 | 1.399450 |
| C48 | H49 | 1.100429 |
| C50 | H51 | 1.095618 |
| C52 | C53 | 1.537791 |
| C52 | C57 | 1.535583 |
| C52 | C61 | 1.539160 |
| C53 | H55 | 1.110645 |
| C53 | H54 | 1.106614 |
| C53 | H56 | 1.104595 |
| C57 | H60 | 1.106635 |
| C57 | H59 | 1.111402 |
| C57 | H58 | 1.105148 |
| C61 | H62 | 1.110875 |
| C61 | H64 | 1.107690 |
| C61 | H63 | 1.104275 |
| C65 | C74 | 1.546290 |
| C65 | C66 | 1.542061 |
| C65 | C70 | 1.538853 |
| C66 | H69 | 1.109244 |
| C66 | H68 | 1.111500 |
| C66 | H67 | 1.106505 |
| C70 | H71 | 1.111158 |
| C70 | H73 | 1.106336 |
| C70 | H72 | 1.106470 |
| C74 | H77 | 1.111136 |
| C74 | H76 | 1.107529 |
| C74 | H75 | 1.108335 |
| O78 | C79 | 1.412965 |
| C79 | H80 | 1.106087 |
| C79 | H81 | 1.113793 |
| C79 | H82 | 1.113802 |
Solvation input
| CPCM Dielectric | -0.01865321Eh |
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 | -2146.51882007 | Eh |
| Nuclear Repulsion | 5535.56898155 | Eh |
| Electronic Energy | -7682.08780162 | Eh |
| One Electron Energy | -14015.80620920 | Eh |
| Two Electron Energy | 6333.71840757 | Eh |
| Potential Energy | -4206.57752127 | Eh |
| Kinetic Energy | 2060.05870120 | Eh |
| Virial Ratio | 2.04196974 | |
| MP2 Energy | -2149.9122564 | Eh |
| Dispersion correction | -0.077673612 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.76888 | -10.63307 | 1.13581 |
| y | 16.10256 | -15.44334 | 0.65922 |
| z | 25.51936 | -24.22363 | 1.29573 |
| μ [Debye] | 4.68929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2146.51882007 | Eh |
| CPCM Dielectric | -0.01865321 | Eh |
| Nuclear Repulsion | 5535.56898155 | Eh |
| MP2 Energy | -2149.9122564 | Eh |
| Dispersion correction | -0.077673612 | Eh |
Report data
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