GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-01-rxt/3m-cyjohnphos-01-rxt-orcasp 3m-cyjohnphos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4314 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O8 | 2.106678 |
| Pd1 | O4 | 2.146833 |
| Pd1 | O2 | 1.990893 |
| Pd1 | P28 | 2.234818 |
| O2 | H3 | 0.978816 |
| O4 | B7 | 1.552013 |
| O4 | H6 | 0.978895 |
| O5 | B7 | 1.430354 |
| O5 | H26 | 0.971236 |
| B7 | O8 | 1.552002 |
| B7 | C9 | 1.611173 |
| O8 | H27 | 0.983118 |
| C9 | C10 | 1.393600 |
| C9 | C11 | 1.430934 |
| C10 | C14 | 1.425738 |
| C10 | H21 | 1.102134 |
| C11 | C12 | 1.387160 |
| C11 | H19 | 1.103042 |
| C12 | C13 | 1.426368 |
| C12 | H20 | 1.102090 |
| C13 | C18 | 1.425808 |
| C13 | C14 | 1.443167 |
| C14 | C15 | 1.426654 |
| C15 | H24 | 1.101713 |
| C15 | C16 | 1.387404 |
| C16 | C17 | 1.422241 |
| C16 | H25 | 1.100854 |
| C17 | H22 | 1.100809 |
| C17 | C18 | 1.387541 |
| C18 | H23 | 1.101699 |
| P28 | C29 | 1.852705 |
| P28 | C67 | 1.865487 |
| P28 | C50 | 1.866971 |
| C29 | C38 | 1.425281 |
| C29 | C30 | 1.414818 |
| C30 | H37 | 1.099073 |
| C30 | C31 | 1.399801 |
| C31 | C33 | 1.402029 |
| C31 | H32 | 1.100278 |
| C33 | C35 | 1.398682 |
| C33 | H34 | 1.100454 |
| C35 | H36 | 1.100472 |
| C35 | C38 | 1.415004 |
| C38 | C39 | 1.490708 |
| C39 | C40 | 1.415222 |
| C39 | C48 | 1.411238 |
| C40 | H41 | 1.101198 |
| C40 | C42 | 1.404256 |
| C42 | H43 | 1.099740 |
| C42 | C44 | 1.405754 |
| C44 | C46 | 1.402662 |
| C44 | H45 | 1.100507 |
| C46 | H47 | 1.100299 |
| C46 | C48 | 1.405410 |
| C48 | H49 | 1.097256 |
| C50 | C51 | 1.539874 |
| C50 | C64 | 1.542146 |
| C50 | H63 | 1.113923 |
| C51 | C52 | 1.534768 |
| C51 | H62 | 1.110478 |
| C51 | H61 | 1.109818 |
| C52 | H54 | 1.114520 |
| C52 | C55 | 1.532473 |
| C52 | H53 | 1.110226 |
| C55 | H57 | 1.110542 |
| C55 | H56 | 1.110154 |
| C55 | C58 | 1.532747 |
| C58 | H60 | 1.109973 |
| C58 | H59 | 1.114264 |
| C58 | C64 | 1.534765 |
| C64 | H65 | 1.112229 |
| C64 | H66 | 1.110318 |
| C67 | C81 | 1.537257 |
| C67 | H80 | 1.113161 |
| C67 | C68 | 1.539336 |
| C68 | H78 | 1.107014 |
| C68 | C69 | 1.535051 |
| C68 | H79 | 1.113708 |
| C69 | C72 | 1.532646 |
| C69 | H71 | 1.112424 |
| C69 | H70 | 1.110253 |
| C72 | C75 | 1.532961 |
| C72 | H74 | 1.113762 |
| C72 | H73 | 1.110256 |
| C75 | C81 | 1.536996 |
| C75 | H77 | 1.110371 |
| C75 | H76 | 1.112886 |
| C81 | H83 | 1.109402 |
| C81 | H82 | 1.111913 |
Solvation input
| CPCM Dielectric | -0.01668410Eh |
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 | -2110.42666961 | Eh |
| Nuclear Repulsion | 5778.50804166 | Eh |
| Electronic Energy | -7888.93471128 | Eh |
| One Electron Energy | -14447.28460351 | Eh |
| Two Electron Energy | 6558.34989224 | Eh |
| Potential Energy | -4134.15563966 | Eh |
| Kinetic Energy | 2023.72897005 | Eh |
| Virial Ratio | 2.04284057 | |
| MP2 Energy | -2113.80201842 | Eh |
| Dispersion correction | -0.081070578 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.93857 | 11.99001 | 2.05144 |
| y | -69.18115 | 68.54827 | -0.63287 |
| z | 81.62245 | -80.22449 | 1.39796 |
| μ [Debye] | 6.51178 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.42666961 | Eh |
| CPCM Dielectric | -0.0166841 | Eh |
| Nuclear Repulsion | 5778.50804166 | Eh |
| MP2 Energy | -2113.80201842 | Eh |
| Dispersion correction | -0.081070578 | Eh |
Report data
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