GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-17-ts-t2-t3/3aa-adbrettphos-17-ts-t2-t3-orcasp 3aa-adbrettphos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5116 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C53H74BO7PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 1.989259 |
| Pd1 | O2 | 2.018840 |
| Pd1 | P31 | 2.463076 |
| O2 | H3 | 0.978275 |
| O4 | H5 | 0.982011 |
| O4 | H6 | 0.983858 |
| O7 | H8 | 0.998931 |
| O7 | B9 | 1.374298 |
| B9 | O11 | 1.377369 |
| B9 | O10 | 1.384715 |
| O10 | H29 | 0.974207 |
| O11 | H30 | 0.973461 |
| C12 | C13 | 1.392444 |
| C12 | C14 | 1.426329 |
| C13 | C17 | 1.428876 |
| C13 | H24 | 1.101987 |
| C14 | C15 | 1.388122 |
| C14 | H22 | 1.099854 |
| C15 | H23 | 1.101984 |
| C15 | C16 | 1.426243 |
| C16 | C17 | 1.443250 |
| C16 | C21 | 1.426023 |
| C17 | C18 | 1.425670 |
| C18 | C19 | 1.387180 |
| C18 | H27 | 1.100664 |
| C19 | H28 | 1.100725 |
| C19 | C20 | 1.421829 |
| C20 | H25 | 1.100630 |
| C20 | C21 | 1.387864 |
| C21 | H26 | 1.101677 |
| P31 | C82 | 1.896060 |
| P31 | C57 | 1.943647 |
| P31 | C32 | 1.913058 |
| C32 | C54 | 1.545821 |
| C32 | C33 | 1.549642 |
| C32 | C51 | 1.543897 |
| C33 | H35 | 1.107709 |
| C33 | C36 | 1.543439 |
| C33 | H34 | 1.109561 |
| C36 | C48 | 1.539694 |
| C36 | H37 | 1.111400 |
| C36 | C38 | 1.539143 |
| C38 | C40 | 1.538693 |
| C38 | H47 | 1.111713 |
| C38 | H39 | 1.108280 |
| C40 | H41 | 1.110357 |
| C40 | C51 | 1.541459 |
| C40 | C42 | 1.538784 |
| C42 | H46 | 1.111533 |
| C42 | H45 | 1.111985 |
| C42 | C43 | 1.539186 |
| C43 | C48 | 1.540047 |
| C43 | C54 | 1.544637 |
| C43 | H44 | 1.111626 |
| C48 | H49 | 1.111965 |
| C48 | H50 | 1.111536 |
| C51 | H52 | 1.108223 |
| C51 | H53 | 1.106023 |
| C54 | H56 | 1.108812 |
| C54 | H55 | 1.105306 |
| C57 | C79 | 1.549807 |
| C57 | C58 | 1.560105 |
| C57 | C76 | 1.549335 |
| C58 | H59 | 1.108334 |
| C58 | C61 | 1.543768 |
| C58 | H60 | 1.105706 |
| C61 | H62 | 1.111544 |
| C61 | C63 | 1.536115 |
| C61 | C73 | 1.539573 |
| C63 | C65 | 1.536486 |
| C63 | H72 | 1.112110 |
| C63 | H64 | 1.111814 |
| C65 | C76 | 1.546551 |
| C65 | H66 | 1.111932 |
| C65 | C67 | 1.540633 |
| C67 | H71 | 1.111780 |
| C67 | H70 | 1.112315 |
| C67 | C68 | 1.539712 |
| C68 | H69 | 1.111359 |
| C68 | C73 | 1.539780 |
| C68 | C79 | 1.540450 |
| C73 | H74 | 1.109749 |
| C73 | H75 | 1.111944 |
| C76 | H77 | 1.109140 |
| C76 | H78 | 1.098088 |
| C79 | H80 | 1.109168 |
| C79 | H81 | 1.109127 |
| C82 | C99 | 1.425956 |
| C82 | C83 | 1.432129 |
| C83 | O94 | 1.361742 |
| C83 | C84 | 1.400933 |
| C84 | C86 | 1.397263 |
| C84 | H85 | 1.096825 |
| C86 | H87 | 1.097403 |
| C86 | C88 | 1.396789 |
| C88 | C99 | 1.434800 |
| C88 | O89 | 1.368436 |
| O89 | C90 | 1.411678 |
| C90 | H91 | 1.113394 |
| C90 | H93 | 1.114118 |
| C90 | H92 | 1.105762 |
| O94 | C95 | 1.411964 |
| C95 | H96 | 1.112854 |
| C95 | H97 | 1.112831 |
| C95 | H98 | 1.106666 |
| C99 | C100 | 1.510739 |
| C100 | C101 | 1.426425 |
| C100 | C127 | 1.431459 |
| C101 | C102 | 1.528274 |
| C101 | C112 | 1.410611 |
| C102 | C108 | 1.539345 |
| C102 | C103 | 1.541586 |
| C102 | H107 | 1.107942 |
| C103 | H106 | 1.109521 |
| C103 | H105 | 1.109893 |
| C103 | H104 | 1.103868 |
| C108 | H111 | 1.108891 |
| C108 | H110 | 1.104782 |
| C108 | H109 | 1.109611 |
| C112 | C114 | 1.401985 |
| C112 | H113 | 1.101611 |
| C114 | C117 | 1.523027 |
| C114 | C115 | 1.406439 |
| C115 | H116 | 1.099062 |
| C115 | C127 | 1.407380 |
| C117 | C119 | 1.537983 |
| C117 | H118 | 1.112089 |
| C117 | C123 | 1.536808 |
| C119 | H120 | 1.109408 |
| C119 | H121 | 1.108306 |
| C119 | H122 | 1.109643 |
| C123 | H124 | 1.109354 |
| C123 | H126 | 1.109832 |
| C123 | H125 | 1.107906 |
| C127 | C128 | 1.529380 |
| C128 | H129 | 1.108154 |
| C128 | C130 | 1.542953 |
| C128 | C134 | 1.535282 |
| C130 | H131 | 1.109800 |
| C130 | H133 | 1.109378 |
| C130 | H132 | 1.104577 |
| C134 | H135 | 1.105034 |
| C134 | H136 | 1.107558 |
| C134 | H137 | 1.110937 |
Solvation input
| CPCM Dielectric | -0.01730887Eh |
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 | -3076.37810426 | Eh |
| Nuclear Repulsion | 12003.67410438 | Eh |
| Electronic Energy | -15080.05220864 | Eh |
| One Electron Energy | -28190.40689909 | Eh |
| Two Electron Energy | 13110.35469045 | Eh |
| Potential Energy | -6062.39389806 | Eh |
| Kinetic Energy | 2986.01579380 | Eh |
| Virial Ratio | 2.03026183 | |
| MP2 Energy | -3081.5897591 | Eh |
| Dispersion correction | -0.135693756 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.00002 | -57.19922 | 1.80080 |
| y | 71.20355 | -69.11501 | 2.08853 |
| z | -36.73962 | 35.39584 | -1.34379 |
| μ [Debye] | 7.79741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.37810426 | Eh |
| CPCM Dielectric | -0.01730887 | Eh |
| Nuclear Repulsion | 12003.67410438 | Eh |
| MP2 Energy | -3081.5897591 | Eh |
| Dispersion correction | -0.135693756 | Eh |
Report data
This HTML file
