GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome10-ts-c3-c4/3t-tbujohnphos-6ome10-ts-c3-c4-orcasp 3t_tbujohnphos_6ome10_ts_c3_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5286 |
| 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 | 2.035890 |
| Pd1 | P23 | 2.285797 |
| Pd1 | O4 | 2.115013 |
| Pd1 | H6 | 1.936808 |
| Pd1 | C7 | 2.225860 |
| O2 | H3 | 0.980870 |
| O4 | H5 | 0.979691 |
| H6 | C7 | 1.289054 |
| C7 | C9 | 1.433353 |
| C7 | C8 | 1.402579 |
| C8 | C12 | 1.419768 |
| C8 | H19 | 1.102867 |
| C9 | H17 | 1.101636 |
| C9 | C10 | 1.385404 |
| C10 | C11 | 1.428577 |
| C10 | H18 | 1.101903 |
| C11 | C16 | 1.424027 |
| C11 | C12 | 1.444007 |
| C12 | C13 | 1.429214 |
| C13 | H21 | 1.101171 |
| C13 | C14 | 1.379544 |
| C14 | H22 | 1.099509 |
| C14 | C15 | 1.430128 |
| C15 | C16 | 1.395312 |
| C15 | O71 | 1.357889 |
| C16 | H20 | 1.098423 |
| P23 | C45 | 1.944567 |
| P23 | C24 | 1.858144 |
| P23 | C58 | 1.930337 |
| C24 | C43 | 1.413534 |
| C24 | C25 | 1.427803 |
| C25 | C37 | 1.415186 |
| C25 | C26 | 1.501466 |
| C26 | C35 | 1.412776 |
| C26 | C27 | 1.411277 |
| C27 | C28 | 1.403860 |
| C27 | H34 | 1.100521 |
| C28 | C30 | 1.404103 |
| C28 | H29 | 1.100775 |
| C30 | H31 | 1.100840 |
| C30 | C32 | 1.403832 |
| C32 | C35 | 1.405312 |
| C32 | H33 | 1.102244 |
| C35 | H36 | 1.102119 |
| C37 | H38 | 1.100478 |
| C37 | C39 | 1.399145 |
| C39 | C41 | 1.400057 |
| C39 | H40 | 1.100547 |
| C41 | C43 | 1.399839 |
| C41 | H42 | 1.100355 |
| C43 | H44 | 1.096697 |
| C45 | C50 | 1.538750 |
| C45 | C46 | 1.540847 |
| C45 | C54 | 1.546245 |
| C46 | H49 | 1.110750 |
| C46 | H47 | 1.106285 |
| C46 | H48 | 1.111176 |
| C50 | H51 | 1.106711 |
| C50 | H52 | 1.110791 |
| C50 | H53 | 1.106276 |
| C54 | H55 | 1.107402 |
| C54 | H57 | 1.108740 |
| C54 | H56 | 1.111009 |
| C58 | C67 | 1.535736 |
| C58 | C63 | 1.536338 |
| C58 | C59 | 1.539103 |
| C59 | H61 | 1.111054 |
| C59 | H60 | 1.106857 |
| C59 | H62 | 1.102941 |
| C63 | H65 | 1.110793 |
| C63 | H66 | 1.103781 |
| C63 | H64 | 1.105563 |
| C67 | H69 | 1.110526 |
| C67 | H68 | 1.104374 |
| C67 | H70 | 1.106884 |
| O71 | C72 | 1.415913 |
| C72 | H75 | 1.112950 |
| C72 | H74 | 1.105501 |
| C72 | H73 | 1.113059 |
Solvation input
| CPCM Dielectric | -0.01762823Eh |
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 | -1894.56613195 | Eh |
| Nuclear Repulsion | 4728.66455584 | Eh |
| Electronic Energy | -6623.23068779 | Eh |
| One Electron Energy | -12056.55668517 | Eh |
| Two Electron Energy | 5433.32599738 | Eh |
| Potential Energy | -3703.22191158 | Eh |
| Kinetic Energy | 1808.65577963 | Eh |
| Virial Ratio | 2.04749956 | |
| MP2 Energy | -1897.59717006 | Eh |
| Dispersion correction | -0.072935335 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.57321 | 30.72583 | -0.84739 |
| y | -77.73956 | 76.05583 | -1.68373 |
| z | 104.46836 | -101.83418 | 2.63419 |
| μ [Debye] | 8.23321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1894.56613195 | Eh |
| CPCM Dielectric | -0.01762823 | Eh |
| Nuclear Repulsion | 4728.66455584 | Eh |
| MP2 Energy | -1897.59717006 | Eh |
| Dispersion correction | -0.072935335 | Eh |
Report data
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