GENERAL INFO
| Title: | /3j-brettphos/3j-brettphos-14-ts-t1-t2 3j-brettphos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1087 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C45H64BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.173829 |
| Pd1 | O2 | 1.991624 |
| Pd1 | O4 | 2.087581 |
| Pd1 | P28 | 2.334446 |
| O2 | H3 | 0.978114 |
| O4 | H6 | 0.987567 |
| O4 | B7 | 1.498094 |
| O5 | H27 | 0.972334 |
| O5 | B7 | 1.421049 |
| B7 | C9 | 1.899165 |
| B7 | O8 | 1.420617 |
| O8 | H26 | 0.972648 |
| C9 | C11 | 1.439325 |
| C9 | C10 | 1.402934 |
| C10 | C14 | 1.423713 |
| C10 | H21 | 1.102259 |
| C11 | H19 | 1.098842 |
| C11 | C12 | 1.383464 |
| C12 | H20 | 1.102112 |
| C12 | C13 | 1.428421 |
| C13 | C14 | 1.444891 |
| C13 | C18 | 1.424057 |
| C14 | C15 | 1.427304 |
| C15 | H24 | 1.101411 |
| C15 | C16 | 1.386721 |
| C16 | H25 | 1.100581 |
| C16 | C17 | 1.421752 |
| C17 | H22 | 1.100815 |
| C17 | C18 | 1.388500 |
| C18 | H23 | 1.101428 |
| P28 | C46 | 1.878605 |
| P28 | C63 | 1.865593 |
| P28 | C29 | 1.876700 |
| C29 | H42 | 1.108887 |
| C29 | C43 | 1.539169 |
| C29 | C30 | 1.540797 |
| C30 | H41 | 1.114148 |
| C30 | C31 | 1.533619 |
| C30 | H40 | 1.109146 |
| C31 | H32 | 1.110498 |
| C31 | C34 | 1.533268 |
| C31 | H33 | 1.113730 |
| C34 | H36 | 1.113313 |
| C34 | H35 | 1.110067 |
| C34 | C37 | 1.532952 |
| C37 | C43 | 1.533818 |
| C37 | H38 | 1.114030 |
| C37 | H39 | 1.110446 |
| C43 | H44 | 1.109847 |
| C43 | H45 | 1.109518 |
| C46 | C47 | 1.537459 |
| C46 | C60 | 1.537411 |
| C46 | H59 | 1.116969 |
| C47 | C48 | 1.537332 |
| C47 | H57 | 1.107961 |
| C47 | H58 | 1.108242 |
| C48 | C51 | 1.533531 |
| C48 | H49 | 1.110848 |
| C48 | H50 | 1.112675 |
| C51 | C54 | 1.533305 |
| C51 | H52 | 1.110512 |
| C51 | H53 | 1.114320 |
| C54 | C60 | 1.535001 |
| C54 | H56 | 1.110655 |
| C54 | H55 | 1.112313 |
| C60 | H61 | 1.112299 |
| C60 | H62 | 1.107261 |
| C63 | C80 | 1.416807 |
| C63 | C64 | 1.427994 |
| C64 | C65 | 1.400941 |
| C64 | O75 | 1.365940 |
| C65 | H66 | 1.097332 |
| C65 | C67 | 1.401880 |
| C67 | C69 | 1.399963 |
| C67 | H68 | 1.097564 |
| C69 | C80 | 1.427791 |
| C69 | O70 | 1.367809 |
| O70 | C71 | 1.413807 |
| C71 | H73 | 1.105563 |
| C71 | H72 | 1.113691 |
| C71 | H74 | 1.113304 |
| O75 | C76 | 1.414238 |
| C76 | H78 | 1.112721 |
| C76 | H77 | 1.105874 |
| C76 | H79 | 1.112946 |
| C80 | C81 | 1.501756 |
| C81 | C108 | 1.423534 |
| C81 | C82 | 1.419645 |
| C82 | C93 | 1.405349 |
| C82 | C83 | 1.523557 |
| C83 | C89 | 1.536040 |
| C83 | C84 | 1.540746 |
| C83 | H88 | 1.109875 |
| C84 | H86 | 1.107232 |
| C84 | H85 | 1.109643 |
| C84 | H87 | 1.110211 |
| C89 | H91 | 1.110647 |
| C89 | H92 | 1.109988 |
| C89 | H90 | 1.110215 |
| C93 | C95 | 1.404966 |
| C93 | H94 | 1.102104 |
| C95 | C96 | 1.407082 |
| C95 | C98 | 1.523474 |
| C96 | H97 | 1.099062 |
| C96 | C108 | 1.410777 |
| C98 | C104 | 1.532855 |
| C98 | C100 | 1.541208 |
| C98 | H99 | 1.113606 |
| C100 | H101 | 1.108556 |
| C100 | H102 | 1.110019 |
| C100 | H103 | 1.109576 |
| C104 | H105 | 1.110421 |
| C104 | H107 | 1.108228 |
| C104 | H106 | 1.108846 |
| C108 | C109 | 1.528447 |
| C109 | C115 | 1.537325 |
| C109 | H110 | 1.108797 |
| C109 | C111 | 1.541632 |
| C111 | H114 | 1.109528 |
| C111 | H112 | 1.110153 |
| C111 | H113 | 1.105331 |
| C115 | H118 | 1.109051 |
| C115 | H116 | 1.109664 |
| C115 | H117 | 1.106431 |
Solvation input
| CPCM Dielectric | -0.01977823Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2691.43029015 | Eh |
| Nuclear Repulsion | 9358.39796404 | Eh |
| Electronic Energy | -12049.82825418 | Eh |
| One Electron Energy | -22384.52461035 | Eh |
| Two Electron Energy | 10334.69635617 | Eh |
| Potential Energy | -5293.85142535 | Eh |
| Kinetic Energy | 2602.42113520 | Eh |
| Virial Ratio | 2.03420244 | |
| MP2 Energy | -2695.92184053 | Eh |
| Dispersion correction | -0.111431999 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 93.04562 | -89.87328 | 3.17234 |
| y | 29.57312 | -30.38732 | -0.81420 |
| z | 34.37030 | -33.22327 | 1.14703 |
| μ [Debye] | 8.82055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2691.43029015 | Eh |
| CPCM Dielectric | -0.01977823 | Eh |
| Nuclear Repulsion | 9358.39796404 | Eh |
| MP2 Energy | -2695.92184053 | Eh |
| Dispersion correction | -0.111431999 | Eh |
Report data
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