GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-44-ts-t3-p1 3d-cyjohnphos-44-ts-t3-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1310 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C58H72O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C6 | 2.021626 |
| Pd1 | O2 | 2.032338 |
| Pd1 | P23 | 2.425224 |
| O2 | H3 | 0.978036 |
| O4 | H135 | 0.992797 |
| O4 | H5 | 0.978949 |
| C6 | C8 | 1.432124 |
| C6 | C7 | 1.392380 |
| C7 | H18 | 1.100596 |
| C7 | C11 | 1.428094 |
| C8 | H16 | 1.100789 |
| C8 | C9 | 1.388648 |
| C9 | H17 | 1.102400 |
| C9 | C10 | 1.425739 |
| C10 | C11 | 1.442865 |
| C10 | C15 | 1.425415 |
| C11 | C12 | 1.427114 |
| C12 | H21 | 1.101717 |
| C12 | C13 | 1.387580 |
| C13 | C14 | 1.421884 |
| C13 | H22 | 1.100945 |
| C14 | H19 | 1.100749 |
| C14 | C15 | 1.387858 |
| C15 | H20 | 1.101790 |
| P23 | C62 | 1.868027 |
| P23 | C24 | 1.861888 |
| P23 | C45 | 1.882856 |
| C24 | C25 | 1.428806 |
| C24 | C43 | 1.414674 |
| C25 | C32 | 1.495168 |
| C25 | C26 | 1.410927 |
| C26 | H27 | 1.100700 |
| C26 | C28 | 1.401159 |
| C28 | H29 | 1.100372 |
| C28 | C30 | 1.399739 |
| C30 | C43 | 1.402551 |
| C30 | H31 | 1.100492 |
| C32 | C33 | 1.410300 |
| C32 | C41 | 1.410085 |
| C33 | H34 | 1.100260 |
| C33 | C35 | 1.402846 |
| C35 | H36 | 1.100694 |
| C35 | C37 | 1.405346 |
| C37 | H38 | 1.100681 |
| C37 | C39 | 1.402518 |
| C39 | H40 | 1.100405 |
| C39 | C41 | 1.404969 |
| C41 | H42 | 1.098817 |
| C43 | H44 | 1.095893 |
| C45 | C59 | 1.540610 |
| C45 | C46 | 1.540521 |
| C45 | H58 | 1.113154 |
| C46 | C47 | 1.532440 |
| C46 | H56 | 1.107367 |
| C46 | H57 | 1.111636 |
| C47 | C50 | 1.532373 |
| C47 | H49 | 1.113237 |
| C47 | H48 | 1.109598 |
| C50 | H51 | 1.110254 |
| C50 | C53 | 1.533325 |
| C50 | H52 | 1.113974 |
| C53 | C59 | 1.537801 |
| C53 | H55 | 1.110328 |
| C53 | H54 | 1.113678 |
| C59 | H61 | 1.107190 |
| C59 | H60 | 1.109786 |
| C62 | H75 | 1.112522 |
| C62 | C76 | 1.535062 |
| C62 | C63 | 1.539185 |
| C63 | H74 | 1.113562 |
| C63 | H73 | 1.107351 |
| C63 | C64 | 1.534963 |
| C64 | C67 | 1.533841 |
| C64 | H65 | 1.110578 |
| C64 | H66 | 1.112072 |
| C67 | C70 | 1.534749 |
| C67 | H69 | 1.114114 |
| C67 | H68 | 1.110498 |
| C70 | C76 | 1.536505 |
| C70 | H72 | 1.110739 |
| C70 | H71 | 1.112961 |
| C76 | H77 | 1.111009 |
| C76 | H78 | 1.108418 |
| P79 | C80 | 1.881405 |
| P79 | C118 | 1.874746 |
| P79 | C101 | 1.878431 |
| C80 | C99 | 1.419950 |
| C80 | C81 | 1.427500 |
| C81 | C88 | 1.497391 |
| C81 | C82 | 1.416706 |
| C82 | H83 | 1.100901 |
| C82 | C84 | 1.398253 |
| C84 | H85 | 1.100448 |
| C84 | C86 | 1.402064 |
| C86 | H87 | 1.100471 |
| C86 | C99 | 1.398384 |
| C88 | C97 | 1.410961 |
| C88 | C89 | 1.410696 |
| C89 | H90 | 1.097969 |
| C89 | C91 | 1.402597 |
| C91 | C93 | 1.403802 |
| C91 | H92 | 1.100644 |
| C93 | C95 | 1.403519 |
| C93 | H94 | 1.100431 |
| C95 | C97 | 1.403114 |
| C95 | H96 | 1.100592 |
| C97 | H98 | 1.100575 |
| C99 | H100 | 1.101352 |
| C101 | H114 | 1.112648 |
| C101 | C102 | 1.538206 |
| C101 | C115 | 1.533674 |
| C102 | H112 | 1.108426 |
| C102 | H113 | 1.112607 |
| C102 | C103 | 1.535459 |
| C103 | H104 | 1.110596 |
| C103 | C106 | 1.533429 |
| C103 | H105 | 1.111685 |
| C106 | C109 | 1.533521 |
| C106 | H107 | 1.110318 |
| C106 | H108 | 1.113875 |
| C109 | H111 | 1.110778 |
| C109 | C115 | 1.536803 |
| C109 | H110 | 1.113066 |
| C115 | H117 | 1.108768 |
| C115 | H116 | 1.112844 |
| C118 | C132 | 1.538525 |
| C118 | H131 | 1.107704 |
| C118 | C119 | 1.536956 |
| C119 | H129 | 1.108636 |
| C119 | C120 | 1.533060 |
| C119 | H130 | 1.111286 |
| C120 | H122 | 1.112280 |
| C120 | C123 | 1.533084 |
| C120 | H121 | 1.111544 |
| C123 | H125 | 1.112465 |
| C123 | H124 | 1.110510 |
| C123 | C126 | 1.532823 |
| C126 | C132 | 1.534977 |
| C126 | H127 | 1.114212 |
| C126 | H128 | 1.110469 |
| C132 | H133 | 1.111097 |
| C132 | H134 | 1.108479 |
Solvation input
| CPCM Dielectric | -0.01965803Eh |
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 | -3206.00350956 | Eh |
| Nuclear Repulsion | 11684.60723145 | Eh |
| Electronic Energy | -14890.61074101 | Eh |
| One Electron Energy | -27725.38818631 | Eh |
| Two Electron Energy | 12834.77744530 | Eh |
| Potential Energy | -6321.50208591 | Eh |
| Kinetic Energy | 3115.49857635 | Eh |
| Virial Ratio | 2.02904990 | |
| MP2 Energy | -3211.0281922 | Eh |
| Dispersion correction | -0.140468171 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.90774 | -50.63952 | -0.73178 |
| y | 85.16611 | -82.56172 | 2.60439 |
| z | 8.17778 | -9.35864 | -1.18087 |
| μ [Debye] | 7.50273 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3206.00350956 | Eh |
| CPCM Dielectric | -0.01965803 | Eh |
| Nuclear Repulsion | 11684.60723145 | Eh |
| MP2 Energy | -3211.0281922 | Eh |
| Dispersion correction | -0.140468171 | Eh |
Report data
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