GENERAL INFO
| Title: | /3y-me4tbuxphos/3y-me4tbuxphos-04-ts-c1-c2/3y-me4tbuxphos-04-ts-c1-c2-orcasp 3y-me4tbuxphos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3398 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C43H64BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.236434 |
| Pd1 | O2 | 2.018216 |
| Pd1 | O4 | 2.121482 |
| Pd1 | P28 | 2.292579 |
| O2 | H3 | 0.977498 |
| O4 | H6 | 0.978570 |
| O4 | B7 | 1.517342 |
| O5 | H26 | 0.973170 |
| O5 | B7 | 1.431523 |
| B7 | C9 | 1.803931 |
| B7 | O8 | 1.425666 |
| O8 | H27 | 0.971589 |
| C9 | C10 | 1.400764 |
| C9 | C11 | 1.444204 |
| C10 | H21 | 1.101727 |
| C10 | C14 | 1.423725 |
| C11 | C12 | 1.382922 |
| C11 | H19 | 1.102681 |
| C12 | H20 | 1.101953 |
| C12 | C13 | 1.429653 |
| C13 | C18 | 1.423373 |
| C13 | C14 | 1.443321 |
| C14 | C15 | 1.426662 |
| C15 | C16 | 1.387071 |
| C15 | H24 | 1.101409 |
| C16 | H25 | 1.100541 |
| C16 | C17 | 1.421221 |
| C17 | C18 | 1.388977 |
| C17 | H22 | 1.100738 |
| C18 | H23 | 1.101390 |
| P28 | C42 | 1.950781 |
| P28 | C29 | 1.953831 |
| P28 | C55 | 1.925677 |
| C29 | C34 | 1.535872 |
| C29 | C38 | 1.533809 |
| C29 | C30 | 1.537506 |
| C30 | H32 | 1.104100 |
| C30 | H33 | 1.104758 |
| C30 | H31 | 1.110373 |
| C34 | H36 | 1.110188 |
| C34 | H37 | 1.104236 |
| C34 | H35 | 1.102503 |
| C38 | H40 | 1.111065 |
| C38 | H39 | 1.102202 |
| C38 | H41 | 1.106303 |
| C42 | C51 | 1.547768 |
| C42 | C47 | 1.531396 |
| C42 | C43 | 1.535276 |
| C43 | H44 | 1.099358 |
| C43 | H45 | 1.110235 |
| C43 | H46 | 1.105300 |
| C47 | H48 | 1.105976 |
| C47 | H50 | 1.110785 |
| C47 | H49 | 1.101982 |
| C51 | H53 | 1.110839 |
| C51 | H54 | 1.109021 |
| C51 | H52 | 1.101484 |
| C55 | C64 | 1.440161 |
| C55 | C56 | 1.439172 |
| C56 | C57 | 1.425330 |
| C56 | C63 | 1.514839 |
| C57 | C58 | 1.511993 |
| C57 | C59 | 1.408108 |
| C58 | H111 | 1.109136 |
| C58 | H110 | 1.110459 |
| C58 | H109 | 1.102384 |
| C59 | C61 | 1.416032 |
| C59 | C60 | 1.510445 |
| C60 | H113 | 1.112190 |
| C60 | H112 | 1.103915 |
| C60 | H114 | 1.106775 |
| C61 | C64 | 1.427435 |
| C61 | C62 | 1.514406 |
| C62 | H107 | 1.101220 |
| C62 | H106 | 1.109819 |
| C62 | H108 | 1.108615 |
| C63 | H104 | 1.104671 |
| C63 | H105 | 1.111646 |
| C63 | H103 | 1.106762 |
| C64 | C65 | 1.511368 |
| C65 | C92 | 1.427381 |
| C65 | C66 | 1.433480 |
| C66 | C77 | 1.405694 |
| C66 | C67 | 1.531147 |
| C67 | H72 | 1.109718 |
| C67 | C68 | 1.541082 |
| C67 | C73 | 1.535693 |
| C68 | H71 | 1.109294 |
| C68 | H70 | 1.110367 |
| C68 | H69 | 1.104900 |
| C73 | H76 | 1.110744 |
| C73 | H74 | 1.107322 |
| C73 | H75 | 1.107771 |
| C77 | H78 | 1.099041 |
| C77 | C79 | 1.404891 |
| C79 | C82 | 1.521039 |
| C79 | C80 | 1.399404 |
| C80 | H81 | 1.101925 |
| C80 | C92 | 1.409490 |
| C82 | C84 | 1.539128 |
| C82 | C88 | 1.537029 |
| C82 | H83 | 1.112306 |
| C84 | H85 | 1.109910 |
| C84 | H86 | 1.109607 |
| C84 | H87 | 1.108503 |
| C88 | H91 | 1.108379 |
| C88 | H90 | 1.109320 |
| C88 | H89 | 1.109692 |
| C92 | C93 | 1.531976 |
| C93 | H94 | 1.107251 |
| C93 | C99 | 1.541423 |
| C93 | C95 | 1.542360 |
| C95 | H97 | 1.109521 |
| C95 | H98 | 1.109654 |
| C95 | H96 | 1.103328 |
| C99 | H102 | 1.109351 |
| C99 | H100 | 1.104664 |
| C99 | H101 | 1.108955 |
Solvation input
| CPCM Dielectric | -0.01851979Eh |
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 | -2465.26275855 | Eh |
| Nuclear Repulsion | 8190.55381821 | Eh |
| Electronic Energy | -10655.81657676 | Eh |
| One Electron Energy | -19739.89402625 | Eh |
| Two Electron Energy | 9084.07744949 | Eh |
| Potential Energy | -4842.20343271 | Eh |
| Kinetic Energy | 2376.94067416 | Eh |
| Virial Ratio | 2.03715788 | |
| MP2 Energy | -2469.43654437 | Eh |
| Dispersion correction | -0.110009625 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -173.24847 | 172.54525 | -0.70322 |
| y | -138.37415 | 135.03037 | -3.34379 |
| z | 36.81494 | -36.82146 | -0.00651 |
| μ [Debye] | 8.68517 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2465.26275855 | Eh |
| CPCM Dielectric | -0.01851979 | Eh |
| Nuclear Repulsion | 8190.55381821 | Eh |
| MP2 Energy | -2469.43654437 | Eh |
| Dispersion correction | -0.110009625 | Eh |
Report data
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