GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome10-ts-c3-c4/3m-cyjohnphos-6ome10-ts-c3-c4-orcasp 3m_cyjohnphos_6ome10_ts_c3_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5434 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.022697 |
| Pd1 | P23 | 2.245962 |
| Pd1 | C7 | 2.196125 |
| Pd1 | O4 | 2.123784 |
| Pd1 | H6 | 1.919315 |
| O2 | H3 | 0.979865 |
| O4 | H5 | 0.979045 |
| H6 | C7 | 1.305273 |
| C7 | C9 | 1.434609 |
| C7 | C8 | 1.401353 |
| C8 | H19 | 1.100414 |
| C8 | C12 | 1.419950 |
| C9 | H17 | 1.101585 |
| C9 | C10 | 1.385597 |
| C10 | C11 | 1.429650 |
| C10 | H18 | 1.101859 |
| C11 | C12 | 1.442622 |
| C11 | C16 | 1.424000 |
| C12 | C13 | 1.429449 |
| C13 | C14 | 1.380337 |
| C13 | H21 | 1.101063 |
| C14 | C15 | 1.429828 |
| C14 | H22 | 1.099560 |
| C15 | C16 | 1.395565 |
| C15 | O79 | 1.358766 |
| C16 | H20 | 1.098466 |
| P23 | C24 | 1.849087 |
| P23 | C45 | 1.878837 |
| P23 | C62 | 1.869433 |
| C24 | C43 | 1.409103 |
| C24 | C25 | 1.421537 |
| C25 | C37 | 1.410552 |
| C25 | C26 | 1.495002 |
| C26 | C27 | 1.409212 |
| C26 | C35 | 1.414094 |
| C27 | C28 | 1.405239 |
| C27 | H34 | 1.101171 |
| C28 | H29 | 1.100881 |
| C28 | C30 | 1.404453 |
| C30 | H31 | 1.100695 |
| C30 | C32 | 1.405044 |
| C32 | H33 | 1.101035 |
| C32 | C35 | 1.403826 |
| C35 | H36 | 1.101374 |
| C37 | H38 | 1.100711 |
| C37 | C39 | 1.401036 |
| C39 | C41 | 1.400614 |
| C39 | H40 | 1.100482 |
| C41 | C43 | 1.401749 |
| C41 | H42 | 1.100409 |
| C43 | H44 | 1.097117 |
| C45 | C46 | 1.540344 |
| C45 | H58 | 1.113238 |
| C45 | C59 | 1.538967 |
| C46 | C47 | 1.536101 |
| C46 | H57 | 1.110894 |
| C46 | H56 | 1.108007 |
| C47 | H49 | 1.113758 |
| C47 | H48 | 1.110453 |
| C47 | C50 | 1.533431 |
| C50 | C53 | 1.532466 |
| C50 | H52 | 1.113909 |
| C50 | H51 | 1.110362 |
| C53 | H55 | 1.109998 |
| C53 | C59 | 1.535212 |
| C53 | H54 | 1.111056 |
| C59 | H61 | 1.106060 |
| C59 | H60 | 1.111390 |
| C62 | C76 | 1.540142 |
| C62 | H75 | 1.114575 |
| C62 | C63 | 1.543720 |
| C63 | H73 | 1.110878 |
| C63 | C64 | 1.534125 |
| C63 | H74 | 1.111188 |
| C64 | H65 | 1.110190 |
| C64 | C67 | 1.533810 |
| C64 | H66 | 1.113196 |
| C67 | H68 | 1.110284 |
| C67 | H69 | 1.113667 |
| C67 | C70 | 1.533558 |
| C70 | H71 | 1.113540 |
| C70 | H72 | 1.110396 |
| C70 | C76 | 1.536706 |
| C76 | H77 | 1.110807 |
| C76 | H78 | 1.108118 |
| O79 | C80 | 1.415474 |
| C80 | H83 | 1.113225 |
| C80 | H81 | 1.105553 |
| C80 | H82 | 1.113043 |
Solvation input
| CPCM Dielectric | -0.01825607Eh |
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 | -2048.95474053 | Eh |
| Nuclear Repulsion | 5578.70146941 | Eh |
| Electronic Energy | -7627.65620993 | Eh |
| One Electron Energy | -13961.36969930 | Eh |
| Two Electron Energy | 6333.71348936 | Eh |
| Potential Energy | -4011.33139681 | Eh |
| Kinetic Energy | 1962.37665629 | Eh |
| Virial Ratio | 2.04411899 | |
| MP2 Energy | -2052.27352031 | Eh |
| Dispersion correction | -0.080280879 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.58296 | -35.57579 | 1.00717 |
| y | 133.71701 | -131.33861 | 2.37840 |
| z | -104.94255 | 103.15881 | -1.78374 |
| μ [Debye] | 7.97854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.95474053 | Eh |
| CPCM Dielectric | -0.01825607 | Eh |
| Nuclear Repulsion | 5578.70146941 | Eh |
| MP2 Energy | -2052.27352031 | Eh |
| Dispersion correction | -0.080280879 | Eh |
Report data
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