GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome14-ts-t1-t2/3m-cyjohnphos-6ome14-ts-t1-t2-orcasp 3m_cyjohnphos_6ome14_ts_t1_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5426 |
| 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 | O4 | 2.102263 |
| Pd1 | C9 | 2.160900 |
| Pd1 | O2 | 1.991544 |
| Pd1 | P27 | 2.308464 |
| O2 | H3 | 0.978146 |
| O4 | B7 | 1.480599 |
| O4 | H6 | 0.982819 |
| O5 | H26 | 0.971040 |
| O5 | B7 | 1.422172 |
| B7 | O8 | 1.418225 |
| O8 | H25 | 0.970792 |
| C9 | C11 | 1.440865 |
| C9 | C10 | 1.402621 |
| C10 | C14 | 1.423266 |
| C10 | H21 | 1.101537 |
| C11 | C12 | 1.383923 |
| C11 | H19 | 1.101285 |
| C12 | H20 | 1.101868 |
| C12 | C13 | 1.431919 |
| C13 | C18 | 1.415594 |
| C13 | C14 | 1.445814 |
| C14 | C15 | 1.423574 |
| C15 | H23 | 1.101692 |
| C15 | C16 | 1.387315 |
| C16 | C17 | 1.427652 |
| C16 | H24 | 1.098054 |
| C17 | O83 | 1.361133 |
| C17 | C18 | 1.397653 |
| C18 | H22 | 1.100008 |
| P27 | C49 | 1.871589 |
| P27 | C28 | 1.856796 |
| P27 | C66 | 1.884140 |
| C28 | C29 | 1.421658 |
| C28 | C47 | 1.413673 |
| C29 | C30 | 1.488497 |
| C29 | C41 | 1.415696 |
| C30 | C39 | 1.412681 |
| C30 | C31 | 1.414052 |
| C31 | H38 | 1.100956 |
| C31 | C32 | 1.404908 |
| C32 | C34 | 1.404873 |
| C32 | H33 | 1.100055 |
| C34 | H35 | 1.100535 |
| C34 | C36 | 1.402799 |
| C36 | H37 | 1.100026 |
| C36 | C39 | 1.404001 |
| C39 | H40 | 1.097707 |
| C41 | H42 | 1.100528 |
| C41 | C43 | 1.398436 |
| C43 | H44 | 1.100515 |
| C43 | C45 | 1.403095 |
| C45 | H46 | 1.100404 |
| C45 | C47 | 1.399402 |
| C47 | H48 | 1.101154 |
| C49 | C63 | 1.542138 |
| C49 | C50 | 1.539477 |
| C49 | H62 | 1.115266 |
| C50 | C51 | 1.535724 |
| C50 | H60 | 1.108892 |
| C50 | H61 | 1.111131 |
| C51 | C54 | 1.532580 |
| C51 | H53 | 1.114493 |
| C51 | H52 | 1.110413 |
| C54 | C57 | 1.532741 |
| C54 | H55 | 1.110535 |
| C54 | H56 | 1.112375 |
| C57 | C63 | 1.534147 |
| C57 | H59 | 1.110404 |
| C57 | H58 | 1.114160 |
| C63 | H64 | 1.111250 |
| C63 | H65 | 1.110844 |
| C66 | H79 | 1.115781 |
| C66 | C80 | 1.545138 |
| C66 | C67 | 1.543079 |
| C67 | H77 | 1.108213 |
| C67 | C68 | 1.535362 |
| C67 | H78 | 1.110874 |
| C68 | H69 | 1.110451 |
| C68 | H70 | 1.114410 |
| C68 | C71 | 1.532650 |
| C71 | H73 | 1.112344 |
| C71 | H72 | 1.110528 |
| C71 | C74 | 1.532096 |
| C74 | H75 | 1.114391 |
| C74 | C80 | 1.534061 |
| C74 | H76 | 1.110296 |
| C80 | H81 | 1.112075 |
| C80 | H82 | 1.106963 |
| O83 | C84 | 1.414760 |
| C84 | H87 | 1.113274 |
| C84 | H86 | 1.113215 |
| C84 | H85 | 1.105854 |
Solvation input
| CPCM Dielectric | -0.01764024Eh |
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 | -2224.62587913 | Eh |
| Nuclear Repulsion | 6130.72145277 | Eh |
| Electronic Energy | -8355.34733190 | Eh |
| One Electron Energy | -15307.14508079 | Eh |
| Two Electron Energy | 6951.79774889 | Eh |
| Potential Energy | -4362.17113767 | Eh |
| Kinetic Energy | 2137.54525854 | Eh |
| Virial Ratio | 2.04073861 | |
| MP2 Energy | -2228.18922664 | Eh |
| Dispersion correction | -0.082610694 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.40029 | -10.78279 | 0.61749 |
| y | -6.37466 | 7.65569 | 1.28103 |
| z | -28.69410 | 28.47642 | -0.21768 |
| μ [Debye] | 3.65677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2224.62587913 | Eh |
| CPCM Dielectric | -0.01764024 | Eh |
| Nuclear Repulsion | 6130.72145277 | Eh |
| MP2 Energy | -2228.18922664 | Eh |
| Dispersion correction | -0.082610694 | Eh |
Report data
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