GENERAL INFO
| Title: | /3n-tbuxphos/3n-tbuxphos-00-lpdoh2 3n-tbuxphos-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/897 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C58H94O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O9 | 2.109584 |
| Pd1 | O4 | 2.008699 |
| Pd1 | O2 | 2.082181 |
| Pd1 | P11 | 2.271006 |
| Pd1 | Pd6 | 2.889963 |
| O2 | Pd6 | 2.109490 |
| O2 | H3 | 0.982465 |
| O4 | H5 | 0.981114 |
| Pd6 | O9 | 2.082421 |
| Pd6 | O7 | 2.008749 |
| Pd6 | P12 | 2.270741 |
| O7 | H8 | 0.981091 |
| O9 | H10 | 0.982574 |
| P11 | C52 | 1.933366 |
| P11 | C113 | 1.865037 |
| P11 | C26 | 1.934072 |
| P12 | C39 | 1.933147 |
| P12 | C13 | 1.933808 |
| P12 | C65 | 1.865286 |
| C13 | C22 | 1.536683 |
| C13 | C14 | 1.544242 |
| C13 | C18 | 1.538069 |
| C14 | H17 | 1.111338 |
| C14 | H15 | 1.106613 |
| C14 | H16 | 1.105459 |
| C18 | H19 | 1.110993 |
| C18 | H21 | 1.107142 |
| C18 | H20 | 1.107688 |
| C22 | H25 | 1.106660 |
| C22 | H23 | 1.106845 |
| C22 | H24 | 1.110954 |
| C26 | C27 | 1.544105 |
| C26 | C31 | 1.538092 |
| C26 | C35 | 1.536650 |
| C27 | H30 | 1.106589 |
| C27 | H28 | 1.105355 |
| C27 | H29 | 1.111343 |
| C31 | H33 | 1.107716 |
| C31 | H32 | 1.110993 |
| C31 | H34 | 1.107156 |
| C35 | H36 | 1.106848 |
| C35 | H37 | 1.110951 |
| C35 | H38 | 1.106672 |
| C39 | C48 | 1.542659 |
| C39 | C40 | 1.539927 |
| C39 | C44 | 1.540567 |
| C40 | H43 | 1.105672 |
| C40 | H42 | 1.103565 |
| C40 | H41 | 1.111136 |
| C44 | H45 | 1.104187 |
| C44 | H47 | 1.110831 |
| C44 | H46 | 1.108380 |
| C48 | H50 | 1.110259 |
| C48 | H51 | 1.107646 |
| C48 | H49 | 1.107622 |
| C52 | C57 | 1.542623 |
| C52 | C61 | 1.539998 |
| C52 | C53 | 1.540359 |
| C53 | H56 | 1.110821 |
| C53 | H55 | 1.104114 |
| C53 | H54 | 1.108351 |
| C57 | H60 | 1.110281 |
| C57 | H59 | 1.107639 |
| C57 | H58 | 1.107631 |
| C61 | H63 | 1.103566 |
| C61 | H64 | 1.111125 |
| C61 | H62 | 1.105657 |
| C65 | C66 | 1.428258 |
| C65 | C111 | 1.415881 |
| C66 | C105 | 1.415574 |
| C66 | C67 | 1.504120 |
| C67 | C68 | 1.420741 |
| C67 | C94 | 1.425990 |
| C68 | C69 | 1.407096 |
| C68 | C84 | 1.523321 |
| C69 | C70 | 1.401560 |
| C69 | H83 | 1.099831 |
| C70 | C81 | 1.406217 |
| C70 | C71 | 1.520907 |
| C71 | C77 | 1.537305 |
| C71 | C72 | 1.537871 |
| C71 | H76 | 1.111539 |
| C72 | H73 | 1.109880 |
| C72 | H74 | 1.106200 |
| C72 | H75 | 1.110181 |
| C77 | H79 | 1.109595 |
| C77 | H80 | 1.110073 |
| C77 | H78 | 1.108506 |
| C81 | H82 | 1.100707 |
| C81 | C94 | 1.407800 |
| C84 | H89 | 1.107678 |
| C84 | C85 | 1.534623 |
| C84 | C90 | 1.541329 |
| C85 | H86 | 1.109259 |
| C85 | H87 | 1.110219 |
| C85 | H88 | 1.107733 |
| C90 | H91 | 1.107326 |
| C90 | H92 | 1.109841 |
| C90 | H93 | 1.109927 |
| C94 | C95 | 1.529078 |
| C95 | C96 | 1.540737 |
| C95 | H104 | 1.108576 |
| C95 | C100 | 1.537619 |
| C96 | H99 | 1.109737 |
| C96 | H98 | 1.106771 |
| C96 | H97 | 1.109983 |
| C100 | H101 | 1.109772 |
| C100 | H102 | 1.108897 |
| C100 | H103 | 1.107580 |
| C105 | C107 | 1.398754 |
| C105 | H106 | 1.100064 |
| C107 | H108 | 1.100527 |
| C107 | C109 | 1.400472 |
| C109 | H110 | 1.100412 |
| C109 | C111 | 1.399610 |
| C111 | H112 | 1.095801 |
| C113 | C159 | 1.415789 |
| C113 | C114 | 1.428381 |
| C114 | C153 | 1.415497 |
| C114 | C115 | 1.504098 |
| C115 | C142 | 1.426048 |
| C115 | C116 | 1.420703 |
| C116 | C117 | 1.407199 |
| C116 | C132 | 1.523424 |
| C117 | H131 | 1.099854 |
| C117 | C118 | 1.401556 |
| C118 | C129 | 1.406308 |
| C118 | C119 | 1.520946 |
| C119 | C125 | 1.537335 |
| C119 | H124 | 1.111532 |
| C119 | C120 | 1.537934 |
| C120 | H121 | 1.106273 |
| C120 | H123 | 1.109879 |
| C120 | H122 | 1.110189 |
| C125 | H128 | 1.109601 |
| C125 | H126 | 1.110065 |
| C125 | H127 | 1.108513 |
| C129 | C142 | 1.407704 |
| C129 | H130 | 1.100668 |
| C132 | H137 | 1.107699 |
| C132 | C133 | 1.534678 |
| C132 | C138 | 1.541338 |
| C133 | H136 | 1.109268 |
| C133 | H134 | 1.110229 |
| C133 | H135 | 1.107820 |
| C138 | H140 | 1.109844 |
| C138 | H139 | 1.107324 |
| C138 | H141 | 1.109917 |
| C142 | C143 | 1.529085 |
| C143 | H152 | 1.108586 |
| C143 | C144 | 1.540773 |
| C143 | C148 | 1.537602 |
| C144 | H145 | 1.109737 |
| C144 | H147 | 1.106745 |
| C144 | H146 | 1.109966 |
| C148 | H149 | 1.107597 |
| C148 | H150 | 1.109791 |
| C148 | H151 | 1.108877 |
| C153 | C155 | 1.398815 |
| C153 | H154 | 1.100077 |
| C155 | H156 | 1.100528 |
| C155 | C157 | 1.400505 |
| C157 | C159 | 1.399648 |
| C157 | H158 | 1.100405 |
| C159 | H160 | 1.095844 |
Solvation input
| CPCM Dielectric | -0.01981015Eh |
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 | -3496.63772631 | Eh |
| Nuclear Repulsion | 14219.64102822 | Eh |
| Electronic Energy | -17716.27875452 | Eh |
| One Electron Energy | -33244.03998050 | Eh |
| Two Electron Energy | 15527.76122597 | Eh |
| Potential Energy | -6822.42877699 | Eh |
| Kinetic Energy | 3325.79105069 | Eh |
| Virial Ratio | 2.05137024 | |
| MP2 Energy | -3502.3774948 | Eh |
| Dispersion correction | -0.164163187 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.19446 | -1.19956 | -0.00509 |
| y | 10.42386 | -10.53881 | -0.11496 |
| z | 71.83672 | -72.74431 | -0.90759 |
| μ [Debye] | 2.32538 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3496.63772631 | Eh |
| CPCM Dielectric | -0.01981015 | Eh |
| Nuclear Repulsion | 14219.64102822 | Eh |
| MP2 Energy | -3502.3774948 | Eh |
| Dispersion correction | -0.164163187 | Eh |
Report data
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