GENERAL INFO
| Title: | /3o-tbubrettphos/3o-tbubrettphos-00-lpdoh2 3o-tbubrettphos-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/842 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C62H102O8P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O9 | 2.120382 |
| Pd1 | O2 | 2.101651 |
| Pd1 | P11 | 2.294271 |
| Pd1 | O4 | 2.004231 |
| O2 | H3 | 0.982396 |
| O2 | Pd6 | 2.133758 |
| O4 | H5 | 0.982524 |
| Pd6 | O9 | 2.094421 |
| Pd6 | P12 | 2.276734 |
| Pd6 | O7 | 1.993933 |
| O7 | H8 | 0.979444 |
| O9 | H10 | 0.981391 |
| P11 | C121 | 1.890556 |
| P11 | C52 | 1.931192 |
| P11 | C26 | 1.942942 |
| P12 | C13 | 1.940995 |
| P12 | C65 | 1.916396 |
| P12 | C39 | 1.933247 |
| C13 | C18 | 1.539973 |
| C13 | C22 | 1.540924 |
| C13 | C14 | 1.533840 |
| C14 | H16 | 1.104843 |
| C14 | H17 | 1.111314 |
| C14 | H15 | 1.107709 |
| C18 | H20 | 1.110632 |
| C18 | H21 | 1.106799 |
| C18 | H19 | 1.104811 |
| C22 | H23 | 1.103091 |
| C22 | H25 | 1.111061 |
| C22 | H24 | 1.107144 |
| C26 | C27 | 1.535986 |
| C26 | C31 | 1.537018 |
| C26 | C35 | 1.541463 |
| C27 | H29 | 1.106766 |
| C27 | H28 | 1.105945 |
| C27 | H30 | 1.111187 |
| C31 | H32 | 1.099399 |
| C31 | H33 | 1.111023 |
| C31 | H34 | 1.106779 |
| C35 | H38 | 1.105286 |
| C35 | H37 | 1.111293 |
| C35 | H36 | 1.105326 |
| C39 | C48 | 1.531193 |
| C39 | C40 | 1.532841 |
| C39 | C44 | 1.548445 |
| C40 | H42 | 1.110180 |
| C40 | H41 | 1.106698 |
| C40 | H43 | 1.097707 |
| C44 | H47 | 1.108953 |
| C44 | H45 | 1.109985 |
| C44 | H46 | 1.102270 |
| C48 | H50 | 1.111274 |
| C48 | H51 | 1.102335 |
| C48 | H49 | 1.106757 |
| C52 | C53 | 1.537202 |
| C52 | C61 | 1.541917 |
| C52 | C57 | 1.540836 |
| C53 | H54 | 1.103046 |
| C53 | H56 | 1.111309 |
| C53 | H55 | 1.106161 |
| C57 | H58 | 1.111258 |
| C57 | H59 | 1.105904 |
| C57 | H60 | 1.108957 |
| C61 | H62 | 1.107357 |
| C61 | H63 | 1.111044 |
| C61 | H64 | 1.107844 |
| C65 | C66 | 1.439610 |
| C65 | C82 | 1.428610 |
| C66 | O77 | 1.353329 |
| C66 | C67 | 1.400796 |
| C67 | H68 | 1.096153 |
| C67 | C69 | 1.394907 |
| C69 | C71 | 1.396554 |
| C69 | H70 | 1.097262 |
| C71 | C82 | 1.433320 |
| C71 | O72 | 1.372976 |
| O72 | C73 | 1.411699 |
| C73 | H74 | 1.114037 |
| C73 | H75 | 1.105905 |
| C73 | H76 | 1.113780 |
| O77 | C78 | 1.415117 |
| C78 | H79 | 1.112869 |
| C78 | H81 | 1.111041 |
| C78 | H80 | 1.103076 |
| C82 | C83 | 1.505594 |
| C83 | C84 | 1.420190 |
| C83 | C110 | 1.429229 |
| C84 | C95 | 1.408148 |
| C84 | C85 | 1.527059 |
| C85 | C86 | 1.541122 |
| C85 | H90 | 1.107933 |
| C85 | C91 | 1.537966 |
| C86 | H89 | 1.109766 |
| C86 | H87 | 1.104502 |
| C86 | H88 | 1.110307 |
| C91 | H93 | 1.106420 |
| C91 | H92 | 1.109626 |
| C91 | H94 | 1.108943 |
| C95 | C97 | 1.401010 |
| C95 | H96 | 1.101776 |
| C97 | C100 | 1.521631 |
| C97 | C98 | 1.406009 |
| C98 | C110 | 1.404840 |
| C98 | H99 | 1.099836 |
| C100 | H101 | 1.112236 |
| C100 | C102 | 1.537094 |
| C100 | C106 | 1.539011 |
| C102 | H103 | 1.109475 |
| C102 | H104 | 1.108326 |
| C102 | H105 | 1.109823 |
| C106 | H108 | 1.109750 |
| C106 | H107 | 1.110073 |
| C106 | H109 | 1.108530 |
| C110 | C111 | 1.534629 |
| C111 | C113 | 1.541562 |
| C111 | H112 | 1.111176 |
| C111 | C117 | 1.537152 |
| C113 | H115 | 1.110023 |
| C113 | H116 | 1.102775 |
| C113 | H114 | 1.109542 |
| C117 | H120 | 1.107243 |
| C117 | H119 | 1.109554 |
| C117 | H118 | 1.108003 |
| C121 | C122 | 1.430135 |
| C121 | C138 | 1.425541 |
| C122 | O133 | 1.363097 |
| C122 | C123 | 1.401463 |
| C123 | C125 | 1.398288 |
| C123 | H124 | 1.097036 |
| C125 | H126 | 1.097338 |
| C125 | C127 | 1.399111 |
| C127 | C138 | 1.429612 |
| C127 | O128 | 1.368292 |
| O128 | C129 | 1.413229 |
| C129 | H130 | 1.105676 |
| C129 | H131 | 1.113342 |
| C129 | H132 | 1.113788 |
| O133 | C134 | 1.412665 |
| C134 | H135 | 1.112912 |
| C134 | H136 | 1.106466 |
| C134 | H137 | 1.112453 |
| C138 | C139 | 1.505239 |
| C139 | C166 | 1.427331 |
| C139 | C140 | 1.422412 |
| C140 | C141 | 1.526030 |
| C140 | C151 | 1.407986 |
| C141 | H146 | 1.108786 |
| C141 | C147 | 1.535452 |
| C141 | C142 | 1.542091 |
| C142 | H143 | 1.110446 |
| C142 | H144 | 1.109586 |
| C142 | H145 | 1.104664 |
| C147 | H148 | 1.110546 |
| C147 | H149 | 1.107877 |
| C147 | H150 | 1.109391 |
| C151 | C153 | 1.406598 |
| C151 | H152 | 1.101283 |
| C153 | C154 | 1.404053 |
| C153 | C156 | 1.522741 |
| C154 | C166 | 1.408718 |
| C154 | H155 | 1.098230 |
| C156 | C158 | 1.540800 |
| C156 | C162 | 1.531927 |
| C156 | H157 | 1.111202 |
| C158 | H160 | 1.108254 |
| C158 | H161 | 1.109977 |
| C158 | H159 | 1.109655 |
| C162 | H164 | 1.107785 |
| C162 | H163 | 1.108493 |
| C162 | H165 | 1.109785 |
| C166 | C167 | 1.529595 |
| C167 | C173 | 1.537882 |
| C167 | H168 | 1.107348 |
| C167 | C169 | 1.541486 |
| C169 | H172 | 1.109499 |
| C169 | H170 | 1.110164 |
| C169 | H171 | 1.105170 |
| C173 | H176 | 1.108696 |
| C173 | H174 | 1.109662 |
| C173 | H175 | 1.107399 |
Solvation input
| CPCM Dielectric | -0.02426402Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3953.50226925 | Eh |
| Nuclear Repulsion | 16992.21011323 | Eh |
| Electronic Energy | -20945.71238248 | Eh |
| One Electron Energy | -39409.95419558 | Eh |
| Two Electron Energy | 18464.24181310 | Eh |
| Potential Energy | -7734.70459752 | Eh |
| Kinetic Energy | 3781.20232828 | Eh |
| Virial Ratio | 2.04556750 | |
| MP2 Energy | -3959.98527911 | Eh |
| Dispersion correction | -0.177302964 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 122.14434 | -124.27779 | -2.13346 |
| y | 138.23196 | -137.38420 | 0.84776 |
| z | -76.01063 | 74.73667 | -1.27396 |
| μ [Debye] | 6.67351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3953.50226925 | Eh |
| CPCM Dielectric | -0.02426402 | Eh |
| Nuclear Repulsion | 16992.21011323 | Eh |
| MP2 Energy | -3959.98527911 | Eh |
| Dispersion correction | -0.177302964 | Eh |
Report data
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