GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-19-t3/3aa-adbrettphos-19-t3-orcasp 3aa-adbrettphos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5112 |
| 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 | 2.001414 |
| Pd1 | O2 | 2.004186 |
| Pd1 | O4 | 2.212462 |
| Pd1 | P24 | 2.499703 |
| O2 | H3 | 0.977449 |
| O4 | H5 | 0.982985 |
| O4 | H6 | 0.995672 |
| C7 | C9 | 1.434063 |
| C7 | C8 | 1.395404 |
| C8 | C12 | 1.427275 |
| C8 | H19 | 1.100503 |
| C9 | H17 | 1.104009 |
| C9 | C10 | 1.390725 |
| C10 | H18 | 1.102307 |
| C10 | C11 | 1.424738 |
| C11 | C16 | 1.426064 |
| C11 | C12 | 1.443522 |
| C12 | C13 | 1.427501 |
| C13 | H22 | 1.101730 |
| C13 | C14 | 1.386937 |
| C14 | C15 | 1.422333 |
| C14 | H23 | 1.100847 |
| C15 | C16 | 1.387105 |
| C15 | H20 | 1.100628 |
| C16 | H21 | 1.101666 |
| P24 | C75 | 1.889544 |
| P24 | C50 | 1.917643 |
| P24 | C25 | 1.930220 |
| C25 | C47 | 1.556708 |
| C25 | C44 | 1.547090 |
| C25 | C26 | 1.547301 |
| C26 | C29 | 1.540276 |
| C26 | H28 | 1.107316 |
| C26 | H27 | 1.109031 |
| C29 | H30 | 1.111638 |
| C29 | C41 | 1.540127 |
| C29 | C31 | 1.539867 |
| C31 | H40 | 1.111664 |
| C31 | C33 | 1.540772 |
| C31 | H32 | 1.111868 |
| C33 | C35 | 1.537879 |
| C33 | C44 | 1.545853 |
| C33 | H34 | 1.111584 |
| C35 | H39 | 1.111858 |
| C35 | H38 | 1.111311 |
| C35 | C36 | 1.537742 |
| C36 | C47 | 1.541705 |
| C36 | C41 | 1.539843 |
| C36 | H37 | 1.111254 |
| C41 | H43 | 1.111666 |
| C41 | H42 | 1.111131 |
| C44 | H46 | 1.108746 |
| C44 | H45 | 1.100584 |
| C47 | H49 | 1.109176 |
| C47 | H48 | 1.108391 |
| C50 | C69 | 1.552459 |
| C50 | C72 | 1.545882 |
| C50 | C51 | 1.550492 |
| C51 | H53 | 1.111610 |
| C51 | C54 | 1.540869 |
| C51 | H52 | 1.104763 |
| C54 | C66 | 1.537970 |
| C54 | C56 | 1.540148 |
| C54 | H55 | 1.111525 |
| C56 | C58 | 1.540339 |
| C56 | H65 | 1.111964 |
| C56 | H57 | 1.109279 |
| C58 | C69 | 1.541663 |
| C58 | H59 | 1.111242 |
| C58 | C60 | 1.538444 |
| C60 | C61 | 1.538898 |
| C60 | H63 | 1.112108 |
| C60 | H64 | 1.111936 |
| C61 | C66 | 1.539111 |
| C61 | C72 | 1.547284 |
| C61 | H62 | 1.112080 |
| C66 | H67 | 1.112076 |
| C66 | H68 | 1.111948 |
| C69 | H71 | 1.109737 |
| C69 | H70 | 1.108879 |
| C72 | H74 | 1.106157 |
| C72 | H73 | 1.108215 |
| C75 | C76 | 1.429381 |
| C75 | C92 | 1.425742 |
| C76 | O87 | 1.363139 |
| C76 | C77 | 1.402065 |
| C77 | C79 | 1.399090 |
| C77 | H78 | 1.097245 |
| C79 | H80 | 1.097404 |
| C79 | C81 | 1.399545 |
| C81 | C92 | 1.427801 |
| C81 | O82 | 1.369544 |
| O82 | C83 | 1.413612 |
| C83 | H86 | 1.113806 |
| C83 | H84 | 1.113197 |
| C83 | H85 | 1.105718 |
| O87 | C88 | 1.412502 |
| C88 | H91 | 1.112602 |
| C88 | H89 | 1.106568 |
| C88 | H90 | 1.112972 |
| C92 | C93 | 1.505351 |
| C93 | C120 | 1.420025 |
| C93 | C94 | 1.431009 |
| C94 | C105 | 1.408560 |
| C94 | C95 | 1.530794 |
| C95 | C96 | 1.541340 |
| C95 | C101 | 1.537939 |
| C95 | H100 | 1.107944 |
| C96 | H99 | 1.104810 |
| C96 | H97 | 1.110204 |
| C96 | H98 | 1.109402 |
| C101 | H103 | 1.107294 |
| C101 | H102 | 1.109764 |
| C101 | H104 | 1.108760 |
| C105 | C107 | 1.410581 |
| C105 | H106 | 1.101831 |
| C107 | C110 | 1.524095 |
| C107 | C108 | 1.400570 |
| C108 | C120 | 1.410994 |
| C108 | H109 | 1.098120 |
| C110 | H111 | 1.114304 |
| C110 | C116 | 1.542139 |
| C110 | C112 | 1.531308 |
| C112 | H115 | 1.108169 |
| C112 | H113 | 1.108507 |
| C112 | H114 | 1.108852 |
| C116 | H117 | 1.109054 |
| C116 | H118 | 1.109237 |
| C116 | H119 | 1.108023 |
| C120 | C121 | 1.525681 |
| C121 | C127 | 1.535558 |
| C121 | C123 | 1.542654 |
| C121 | H122 | 1.108486 |
| C123 | H124 | 1.109633 |
| C123 | H126 | 1.104681 |
| C123 | H125 | 1.110415 |
| C127 | H130 | 1.111065 |
| C127 | H128 | 1.110246 |
| C127 | H129 | 1.109571 |
Solvation input
| CPCM Dielectric | -0.01660349Eh |
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 | -2824.48188837 | Eh |
| Nuclear Repulsion | 10747.48876777 | Eh |
| Electronic Energy | -13571.97065614 | Eh |
| One Electron Energy | -25333.62544858 | Eh |
| Two Electron Energy | 11761.65479244 | Eh |
| Potential Energy | -5559.16784806 | Eh |
| Kinetic Energy | 2734.68595969 | Eh |
| Virial Ratio | 2.03283592 | |
| MP2 Energy | -2829.32042426 | Eh |
| Dispersion correction | -0.130349086 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 78.17546 | -76.00359 | 2.17187 |
| y | 73.64510 | -71.12418 | 2.52092 |
| z | 0.62060 | 0.75905 | 1.37965 |
| μ [Debye] | 9.15594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.48188837 | Eh |
| CPCM Dielectric | -0.01660349 | Eh |
| Nuclear Repulsion | 10747.48876777 | Eh |
| MP2 Energy | -2829.32042426 | Eh |
| Dispersion correction | -0.130349086 | Eh |
Report data
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