GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome05-c2/3m-cyjohnphos-6ome05-c2-orcasp 3m_cyjohnphos_6ome05_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5444 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.164910 |
| Pd1 | C9 | 1.985492 |
| Pd1 | O7 | 2.196134 |
| Pd1 | P27 | 2.255312 |
| O2 | B4 | 1.555269 |
| O2 | H3 | 0.976232 |
| B4 | O5 | 1.440354 |
| B4 | O7 | 1.530098 |
| B4 | O6 | 1.433717 |
| O5 | H26 | 0.971729 |
| O6 | H25 | 0.971946 |
| O7 | H8 | 0.978501 |
| C9 | C11 | 1.433336 |
| C9 | C10 | 1.390887 |
| C10 | H21 | 1.100976 |
| C10 | C14 | 1.429049 |
| C11 | C12 | 1.387126 |
| C11 | H19 | 1.100390 |
| C12 | C13 | 1.428304 |
| C12 | H20 | 1.101868 |
| C13 | C18 | 1.418623 |
| C13 | C14 | 1.443503 |
| C14 | C15 | 1.422494 |
| C15 | H23 | 1.101727 |
| C15 | C16 | 1.388890 |
| C16 | H24 | 1.098226 |
| C16 | C17 | 1.426384 |
| C17 | C18 | 1.395498 |
| C17 | O83 | 1.365454 |
| C18 | H22 | 1.100126 |
| P27 | C28 | 1.856635 |
| P27 | C49 | 1.876321 |
| P27 | C66 | 1.876263 |
| C28 | C29 | 1.423464 |
| C28 | C47 | 1.414654 |
| C29 | C30 | 1.415372 |
| C29 | C36 | 1.488853 |
| C30 | C32 | 1.398299 |
| C30 | H31 | 1.100483 |
| C32 | H33 | 1.100468 |
| C32 | C34 | 1.402418 |
| C34 | C47 | 1.399479 |
| C34 | H35 | 1.100320 |
| C36 | C37 | 1.410702 |
| C36 | C45 | 1.413624 |
| C37 | C39 | 1.405061 |
| C37 | H38 | 1.099045 |
| C39 | C41 | 1.402266 |
| C39 | H40 | 1.100603 |
| C41 | H42 | 1.100013 |
| C41 | C43 | 1.404996 |
| C43 | H44 | 1.099748 |
| C43 | C45 | 1.403825 |
| C45 | H46 | 1.100947 |
| C47 | H48 | 1.098995 |
| C49 | C63 | 1.541203 |
| C49 | C50 | 1.541809 |
| C49 | H62 | 1.113736 |
| C50 | C51 | 1.533989 |
| C50 | H61 | 1.113735 |
| C50 | H60 | 1.110933 |
| C51 | H53 | 1.114150 |
| C51 | H52 | 1.110240 |
| C51 | C54 | 1.532886 |
| C54 | H55 | 1.110270 |
| C54 | H56 | 1.112802 |
| C54 | C57 | 1.533197 |
| C57 | C63 | 1.534830 |
| C57 | H59 | 1.110093 |
| C57 | H58 | 1.114654 |
| C63 | H65 | 1.109494 |
| C63 | H64 | 1.110717 |
| C66 | C67 | 1.537546 |
| C66 | H79 | 1.111476 |
| C66 | C80 | 1.538770 |
| C67 | H77 | 1.108929 |
| C67 | H78 | 1.111549 |
| C67 | C68 | 1.537984 |
| C68 | C71 | 1.533949 |
| C68 | H70 | 1.112895 |
| C68 | H69 | 1.110328 |
| C71 | H73 | 1.113739 |
| C71 | C74 | 1.533434 |
| C71 | H72 | 1.110112 |
| C74 | H75 | 1.112376 |
| C74 | H76 | 1.110217 |
| C74 | C80 | 1.534668 |
| C80 | H82 | 1.107818 |
| C80 | H81 | 1.112640 |
| O83 | C84 | 1.412544 |
| C84 | H85 | 1.113844 |
| C84 | H86 | 1.113967 |
| C84 | H87 | 1.106157 |
Solvation input
| CPCM Dielectric | -0.01933513Eh |
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 | -2224.69083398 | Eh |
| Nuclear Repulsion | 6190.66240628 | Eh |
| Electronic Energy | -8415.35324026 | Eh |
| One Electron Energy | -15426.25960794 | Eh |
| Two Electron Energy | 7010.90636768 | Eh |
| Potential Energy | -4362.31819914 | Eh |
| Kinetic Energy | 2137.62736516 | Eh |
| Virial Ratio | 2.04072902 | |
| MP2 Energy | -2228.25531702 | Eh |
| Dispersion correction | -0.084123185 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.85669 | 49.63381 | -0.22288 |
| y | -107.12199 | 104.52761 | -2.59437 |
| z | 2.12308 | -0.57272 | 1.55036 |
| μ [Debye] | 7.70298 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2224.69083398 | Eh |
| CPCM Dielectric | -0.01933513 | Eh |
| Nuclear Repulsion | 6190.66240628 | Eh |
| MP2 Energy | -2228.25531702 | Eh |
| Dispersion correction | -0.084123185 | Eh |
Report data
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