GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn02-ts-rxt-c1/3m-cyjohnphos-6cn02-ts-rxt-c1-orcasp 3m_cyjohnphos_6cn02_ts_rxt_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5524 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H41BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P27 | 2.232776 |
| Pd1 | O7 | 2.029247 |
| Pd1 | O2 | 2.125702 |
| O2 | B5 | 1.589197 |
| O2 | H4 | 0.978316 |
| O3 | H26 | 0.971934 |
| O3 | B5 | 1.434207 |
| B5 | C9 | 1.659552 |
| B5 | O6 | 1.445982 |
| O6 | H25 | 0.973533 |
| O7 | H8 | 0.979912 |
| C9 | C10 | 1.408908 |
| C9 | C11 | 1.436742 |
| C10 | C14 | 1.427589 |
| C10 | H21 | 1.102846 |
| C11 | H19 | 1.100262 |
| C11 | C12 | 1.382785 |
| C12 | C13 | 1.430669 |
| C12 | H20 | 1.101836 |
| C13 | C18 | 1.419015 |
| C13 | C14 | 1.441844 |
| C14 | C15 | 1.425010 |
| C15 | H23 | 1.101098 |
| C15 | C16 | 1.383766 |
| C16 | C17 | 1.431694 |
| C16 | H24 | 1.099038 |
| C17 | C18 | 1.400086 |
| C17 | C83 | 1.433577 |
| C18 | H22 | 1.100197 |
| P27 | C49 | 1.865160 |
| P27 | C28 | 1.850555 |
| P27 | C66 | 1.870729 |
| C28 | C29 | 1.424933 |
| C28 | C47 | 1.415716 |
| C29 | C41 | 1.415381 |
| C29 | C30 | 1.497220 |
| C30 | C39 | 1.411351 |
| C30 | C31 | 1.411297 |
| C31 | C32 | 1.403453 |
| C31 | H38 | 1.098717 |
| C32 | C34 | 1.403708 |
| C32 | H33 | 1.102000 |
| C34 | H35 | 1.101192 |
| C34 | C36 | 1.403942 |
| C36 | H37 | 1.100588 |
| C36 | C39 | 1.401932 |
| C39 | H40 | 1.100714 |
| C41 | C43 | 1.398884 |
| C41 | H42 | 1.100320 |
| C43 | C45 | 1.400543 |
| C43 | H44 | 1.100447 |
| C45 | H46 | 1.100205 |
| C45 | C47 | 1.399799 |
| C47 | H48 | 1.098228 |
| C49 | H62 | 1.113399 |
| C49 | C63 | 1.539434 |
| C49 | C50 | 1.539324 |
| C50 | H61 | 1.110659 |
| C50 | C51 | 1.533417 |
| C50 | H60 | 1.109641 |
| C51 | H52 | 1.109711 |
| C51 | H53 | 1.113402 |
| C51 | C54 | 1.532559 |
| C54 | H55 | 1.110062 |
| C54 | H56 | 1.113454 |
| C54 | C57 | 1.533489 |
| C57 | H59 | 1.110032 |
| C57 | H58 | 1.114167 |
| C57 | C63 | 1.534176 |
| C63 | H65 | 1.108560 |
| C63 | H64 | 1.109376 |
| C66 | C67 | 1.537318 |
| C66 | H79 | 1.112476 |
| C66 | C80 | 1.540560 |
| C67 | C68 | 1.537077 |
| C67 | H77 | 1.109452 |
| C67 | H78 | 1.112426 |
| C68 | H69 | 1.110144 |
| C68 | H70 | 1.113350 |
| C68 | C71 | 1.533013 |
| C71 | H72 | 1.110105 |
| C71 | C74 | 1.532819 |
| C71 | H73 | 1.113469 |
| C74 | H75 | 1.111566 |
| C74 | C80 | 1.534163 |
| C74 | H76 | 1.109987 |
| C80 | H82 | 1.110374 |
| C80 | H81 | 1.111987 |
| C83 | N84 | 1.174617 |
Solvation input
| CPCM Dielectric | -0.02144172Eh |
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 | -2202.39661718 | Eh |
| Nuclear Repulsion | 6213.23089389 | Eh |
| Electronic Energy | -8415.62751107 | Eh |
| One Electron Energy | -15436.61721432 | Eh |
| Two Electron Energy | 7020.98970325 | Eh |
| Potential Energy | -4317.83499940 | Eh |
| Kinetic Energy | 2115.43838222 | Eh |
| Virial Ratio | 2.04110648 | |
| MP2 Energy | -2205.92506731 | Eh |
| Dispersion correction | -0.085512135 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.21373 | 26.13216 | 1.91843 |
| y | -79.23364 | 78.07705 | -1.15659 |
| z | 92.38078 | -91.61031 | 0.77047 |
| μ [Debye] | 6.02127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2202.39661718 | Eh |
| CPCM Dielectric | -0.02144172 | Eh |
| Nuclear Repulsion | 6213.23089389 | Eh |
| MP2 Energy | -2205.92506731 | Eh |
| Dispersion correction | -0.085512135 | Eh |
Report data
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