GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-12-ts-rxt-t1 3m-tbudavephos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/920 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.984845 |
| Pd1 | O4 | 2.099342 |
| Pd1 | P28 | 2.264059 |
| O2 | H3 | 0.981044 |
| O4 | H6 | 0.975912 |
| O4 | B7 | 1.599539 |
| O5 | H26 | 0.974187 |
| O5 | B7 | 1.432428 |
| B7 | C9 | 1.630074 |
| B7 | O8 | 1.461167 |
| O8 | H27 | 0.972743 |
| C9 | C10 | 1.400100 |
| C9 | C11 | 1.432850 |
| C10 | C14 | 1.430237 |
| C10 | H21 | 1.103449 |
| C11 | C12 | 1.385399 |
| C11 | H19 | 1.102456 |
| C12 | H20 | 1.102608 |
| C12 | C13 | 1.429268 |
| C13 | C18 | 1.424126 |
| C13 | C14 | 1.440982 |
| C14 | C15 | 1.423280 |
| C15 | C16 | 1.388967 |
| C15 | H24 | 1.100098 |
| C16 | H25 | 1.100818 |
| C16 | C17 | 1.420270 |
| C17 | C18 | 1.389087 |
| C17 | H22 | 1.100894 |
| C18 | H23 | 1.101761 |
| P28 | C42 | 1.927235 |
| P28 | C55 | 1.858972 |
| P28 | C29 | 1.939939 |
| C29 | C38 | 1.537851 |
| C29 | C34 | 1.542041 |
| C29 | C30 | 1.539267 |
| C30 | H32 | 1.107341 |
| C30 | H31 | 1.110556 |
| C30 | H33 | 1.108049 |
| C34 | H35 | 1.110549 |
| C34 | H36 | 1.106678 |
| C34 | H37 | 1.104633 |
| C38 | H39 | 1.106302 |
| C38 | H40 | 1.110493 |
| C38 | H41 | 1.106590 |
| C42 | C47 | 1.542106 |
| C42 | C51 | 1.539427 |
| C42 | C43 | 1.542575 |
| C43 | H45 | 1.107847 |
| C43 | H46 | 1.109982 |
| C43 | H44 | 1.106995 |
| C47 | H50 | 1.110790 |
| C47 | H48 | 1.108841 |
| C47 | H49 | 1.105839 |
| C51 | H54 | 1.110991 |
| C51 | H53 | 1.105991 |
| C51 | H52 | 1.104112 |
| C55 | C56 | 1.426922 |
| C55 | C82 | 1.417992 |
| C56 | C76 | 1.417486 |
| C56 | C57 | 1.490018 |
| C57 | C58 | 1.409259 |
| C57 | C66 | 1.434347 |
| C58 | C59 | 1.403514 |
| C58 | H65 | 1.096824 |
| C59 | H60 | 1.097061 |
| C59 | C61 | 1.398971 |
| C61 | H62 | 1.100698 |
| C61 | C63 | 1.401465 |
| C63 | C66 | 1.417466 |
| C63 | H64 | 1.098064 |
| C66 | N67 | 1.411647 |
| N67 | C72 | 1.456351 |
| N67 | C68 | 1.447694 |
| C68 | H71 | 1.109614 |
| C68 | H70 | 1.120141 |
| C68 | H69 | 1.107361 |
| C72 | H73 | 1.101295 |
| C72 | H74 | 1.117963 |
| C72 | H75 | 1.110267 |
| C76 | H77 | 1.098784 |
| C76 | C78 | 1.395697 |
| C78 | C80 | 1.403105 |
| C78 | H79 | 1.100563 |
| C80 | C82 | 1.397698 |
| C80 | H81 | 1.100321 |
| C82 | H83 | 1.095886 |
Solvation input
| CPCM Dielectric | -0.01852310Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2089.55216036 | Eh |
| Nuclear Repulsion | 5790.69405208 | Eh |
| Electronic Energy | -7880.24621244 | Eh |
| One Electron Energy | -14444.34772407 | Eh |
| Two Electron Energy | 6564.10151163 | Eh |
| Potential Energy | -4092.60535012 | Eh |
| Kinetic Energy | 2003.05318975 | Eh |
| Virial Ratio | 2.04318356 | |
| MP2 Energy | -2092.90604096 | Eh |
| Dispersion correction | -0.084383712 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.84321 | 49.18243 | -2.66078 |
| y | 10.33195 | -9.06019 | 1.27176 |
| z | 66.64928 | -64.71706 | 1.93222 |
| μ [Debye] | 8.96164 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2089.55216036 | Eh |
| CPCM Dielectric | -0.0185231 | Eh |
| Nuclear Repulsion | 5790.69405208 | Eh |
| MP2 Energy | -2092.90604096 | Eh |
| Dispersion correction | -0.084383712 | Eh |
Report data
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