GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome09-c3/3t-tbujohnphos-6ome09-c3-orcasp 3t_tbujohnphos_6ome09_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5288 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.277140 |
| Pd1 | O4 | 2.057160 |
| Pd1 | P23 | 2.302367 |
| Pd1 | C7 | 1.980969 |
| O2 | H6 | 1.039220 |
| O2 | H3 | 0.980703 |
| O4 | H5 | 0.975625 |
| C7 | C8 | 1.392772 |
| C7 | C9 | 1.429598 |
| C8 | C12 | 1.427319 |
| C8 | H19 | 1.100881 |
| C9 | C10 | 1.388736 |
| C9 | H17 | 1.099755 |
| C10 | H18 | 1.102189 |
| C10 | C11 | 1.425493 |
| C11 | C12 | 1.439709 |
| C11 | C16 | 1.426906 |
| C12 | C13 | 1.428023 |
| C13 | H21 | 1.101787 |
| C13 | C14 | 1.381830 |
| C14 | H22 | 1.099809 |
| C14 | C15 | 1.428109 |
| C15 | O71 | 1.364497 |
| C15 | C16 | 1.393225 |
| C16 | H20 | 1.098701 |
| P23 | C45 | 1.945600 |
| P23 | C24 | 1.872317 |
| P23 | C58 | 1.929741 |
| C24 | C25 | 1.415671 |
| C24 | C33 | 1.428494 |
| C25 | H26 | 1.095088 |
| C25 | C27 | 1.398925 |
| C27 | H28 | 1.100330 |
| C27 | C29 | 1.400638 |
| C29 | H32 | 1.100441 |
| C29 | C30 | 1.396737 |
| C30 | C33 | 1.418352 |
| C30 | H31 | 1.100153 |
| C33 | C34 | 1.491076 |
| C34 | C43 | 1.416764 |
| C34 | C35 | 1.412008 |
| C35 | H36 | 1.096290 |
| C35 | C37 | 1.405116 |
| C37 | C39 | 1.401557 |
| C37 | H38 | 1.100265 |
| C39 | C41 | 1.404090 |
| C39 | H40 | 1.100199 |
| C41 | C43 | 1.404209 |
| C41 | H42 | 1.100446 |
| C43 | H44 | 1.101411 |
| C45 | C50 | 1.537676 |
| C45 | C54 | 1.544221 |
| C45 | C46 | 1.540393 |
| C46 | H47 | 1.107043 |
| C46 | H48 | 1.110892 |
| C46 | H49 | 1.108020 |
| C50 | H52 | 1.110970 |
| C50 | H51 | 1.106217 |
| C50 | H53 | 1.106452 |
| C54 | H56 | 1.109516 |
| C54 | H55 | 1.110949 |
| C54 | H57 | 1.106918 |
| C58 | C59 | 1.538711 |
| C58 | C63 | 1.538891 |
| C58 | C67 | 1.538297 |
| C59 | H62 | 1.109163 |
| C59 | H61 | 1.110563 |
| C59 | H60 | 1.104450 |
| C63 | H64 | 1.105059 |
| C63 | H65 | 1.110563 |
| C63 | H66 | 1.107371 |
| C67 | H70 | 1.104413 |
| C67 | H69 | 1.106166 |
| C67 | H68 | 1.110947 |
| O71 | C72 | 1.412496 |
| C72 | H74 | 1.106020 |
| C72 | H75 | 1.113991 |
| C72 | H73 | 1.113870 |
Solvation input
| CPCM Dielectric | -0.01913798Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1894.62222424 | Eh |
| Nuclear Repulsion | 4688.96827552 | Eh |
| Electronic Energy | -6583.59049976 | Eh |
| One Electron Energy | -11977.13954526 | Eh |
| Two Electron Energy | 5393.54904550 | Eh |
| Potential Energy | -3703.32705107 | Eh |
| Kinetic Energy | 1808.70482683 | Eh |
| Virial Ratio | 2.04750217 | |
| MP2 Energy | -1897.65326473 | Eh |
| Dispersion correction | -0.073670647 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.38369 | 46.52000 | 1.13631 |
| y | 87.47267 | -85.47552 | 1.99715 |
| z | -29.54825 | 28.05018 | -1.49807 |
| μ [Debye] | 6.97214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1894.62222424 | Eh |
| CPCM Dielectric | -0.01913798 | Eh |
| Nuclear Repulsion | 4688.96827552 | Eh |
| MP2 Energy | -1897.65326473 | Eh |
| Dispersion correction | -0.073670647 | Eh |
Report data
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