GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-20-ts-t3-t4/3aa-adbrettphos-20-ts-t3-t4-orcasp 3aa-adbrettphos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5110 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C53H71O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.199303 |
| Pd1 | O4 | 2.132253 |
| Pd1 | H5 | 1.922846 |
| Pd1 | O2 | 2.008588 |
| Pd1 | P24 | 2.359429 |
| O2 | H3 | 0.977553 |
| O4 | H5 | 1.327252 |
| O4 | H6 | 0.983668 |
| H5 | C7 | 1.340055 |
| C7 | C9 | 1.434447 |
| C7 | C8 | 1.398867 |
| C8 | C12 | 1.424208 |
| C8 | H19 | 1.100324 |
| C9 | C10 | 1.384956 |
| C9 | H17 | 1.101854 |
| C10 | C11 | 1.428725 |
| C10 | H18 | 1.101833 |
| C11 | C12 | 1.444222 |
| C11 | C16 | 1.424856 |
| C12 | C13 | 1.426654 |
| C13 | H22 | 1.101636 |
| C13 | C14 | 1.386605 |
| C14 | H23 | 1.100559 |
| C14 | C15 | 1.421908 |
| C15 | H20 | 1.100752 |
| C15 | C16 | 1.388054 |
| C16 | H21 | 1.101365 |
| P24 | C75 | 1.887560 |
| P24 | C50 | 1.932387 |
| P24 | C25 | 1.913708 |
| C25 | C26 | 1.550719 |
| C25 | C44 | 1.552546 |
| C25 | C47 | 1.547111 |
| C26 | H28 | 1.111380 |
| C26 | C29 | 1.540706 |
| C26 | H27 | 1.104555 |
| C29 | C41 | 1.537792 |
| C29 | H30 | 1.111400 |
| C29 | C31 | 1.540435 |
| C31 | C33 | 1.540583 |
| C31 | H40 | 1.111884 |
| C31 | H32 | 1.109336 |
| C33 | C44 | 1.541297 |
| C33 | H34 | 1.111165 |
| C33 | C35 | 1.538237 |
| C35 | H38 | 1.112021 |
| C35 | H39 | 1.111858 |
| C35 | C36 | 1.538831 |
| C36 | C41 | 1.539107 |
| C36 | C47 | 1.547569 |
| C36 | H37 | 1.111990 |
| C41 | H43 | 1.111866 |
| C41 | H42 | 1.111962 |
| C44 | H46 | 1.109698 |
| C44 | H45 | 1.108305 |
| C47 | H49 | 1.105992 |
| C47 | H48 | 1.108015 |
| C50 | C69 | 1.557381 |
| C50 | C51 | 1.547376 |
| C50 | C72 | 1.547800 |
| C51 | C54 | 1.545908 |
| C51 | H53 | 1.100029 |
| C51 | H52 | 1.108984 |
| C54 | C56 | 1.537375 |
| C54 | H55 | 1.111659 |
| C54 | C66 | 1.541020 |
| C56 | H57 | 1.111496 |
| C56 | H65 | 1.111800 |
| C56 | C58 | 1.537033 |
| C58 | C69 | 1.542848 |
| C58 | C60 | 1.539974 |
| C58 | H59 | 1.111215 |
| C60 | H64 | 1.111716 |
| C60 | C61 | 1.539884 |
| C60 | H63 | 1.110207 |
| C61 | H62 | 1.111442 |
| C61 | C72 | 1.540330 |
| C61 | C66 | 1.539770 |
| C66 | H68 | 1.111641 |
| C66 | H67 | 1.111993 |
| C69 | H70 | 1.109427 |
| C69 | H71 | 1.107008 |
| C72 | H73 | 1.108980 |
| C72 | H74 | 1.107865 |
| C75 | C92 | 1.425538 |
| C75 | C76 | 1.429782 |
| C76 | C77 | 1.401501 |
| C76 | O87 | 1.362924 |
| C77 | C79 | 1.398560 |
| C77 | H78 | 1.097124 |
| C79 | H80 | 1.097357 |
| C79 | C81 | 1.399508 |
| C81 | C92 | 1.428871 |
| C81 | O82 | 1.368406 |
| O82 | C83 | 1.413402 |
| C83 | H86 | 1.113763 |
| C83 | H84 | 1.113288 |
| C83 | H85 | 1.105675 |
| O87 | C88 | 1.412893 |
| C88 | H89 | 1.106534 |
| C88 | H91 | 1.112375 |
| C88 | H90 | 1.112897 |
| C92 | C93 | 1.505066 |
| C93 | C120 | 1.420143 |
| C93 | C94 | 1.429752 |
| C94 | C95 | 1.530549 |
| C94 | C105 | 1.408020 |
| C95 | C96 | 1.541589 |
| C95 | C101 | 1.537689 |
| C95 | H100 | 1.107745 |
| C96 | H98 | 1.110220 |
| C96 | H97 | 1.105175 |
| C96 | H99 | 1.109514 |
| C101 | H104 | 1.108950 |
| C101 | H103 | 1.107547 |
| C101 | H102 | 1.109843 |
| C105 | H106 | 1.100572 |
| C105 | C107 | 1.406986 |
| C107 | C110 | 1.521573 |
| C107 | C108 | 1.401775 |
| C108 | C120 | 1.408615 |
| C108 | H109 | 1.101832 |
| C110 | C116 | 1.538680 |
| C110 | H111 | 1.112703 |
| C110 | C112 | 1.537758 |
| C112 | H113 | 1.108050 |
| C112 | H115 | 1.109228 |
| C112 | H114 | 1.109734 |
| C116 | H118 | 1.110028 |
| C116 | H119 | 1.109541 |
| C116 | H117 | 1.108384 |
| C120 | C121 | 1.525267 |
| C121 | C123 | 1.541647 |
| C121 | H122 | 1.108487 |
| C121 | C127 | 1.536266 |
| C123 | H125 | 1.109637 |
| C123 | H124 | 1.104972 |
| C123 | H126 | 1.110389 |
| C127 | H128 | 1.109485 |
| C127 | H129 | 1.109700 |
| C127 | H130 | 1.110731 |
Solvation input
| CPCM Dielectric | -0.01665156Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2824.44129310 | Eh |
| Nuclear Repulsion | 10721.16392266 | Eh |
| Electronic Energy | -13545.60521576 | Eh |
| One Electron Energy | -25280.84514326 | Eh |
| Two Electron Energy | 11735.23992750 | Eh |
| Potential Energy | -5559.04191553 | Eh |
| Kinetic Energy | 2734.60062243 | Eh |
| Virial Ratio | 2.03285331 | |
| MP2 Energy | -2829.28289628 | Eh |
| Dispersion correction | -0.128331040 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.00154 | -69.11049 | 1.89105 |
| y | 67.89798 | -66.05871 | 1.83927 |
| z | -18.77052 | 18.39806 | -0.37247 |
| μ [Debye] | 6.77173 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.4412931 | Eh |
| CPCM Dielectric | -0.01665156 | Eh |
| Nuclear Repulsion | 10721.16392266 | Eh |
| MP2 Energy | -2829.28289628 | Eh |
| Dispersion correction | -0.128331040 | Eh |
Report data
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