GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome20-ts-t3-t4/3t-tbujohnphos-6ome20-ts-t3-t4-orcasp 3t_tbujohnphos_6ome20_ts_t3_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5266 |
| 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 | C7 | 2.195324 |
| Pd1 | O2 | 1.998987 |
| Pd1 | O4 | 2.130849 |
| Pd1 | H5 | 1.939078 |
| Pd1 | P23 | 2.333267 |
| O2 | H3 | 0.977724 |
| O4 | H6 | 0.982553 |
| O4 | H5 | 1.304799 |
| H5 | C7 | 1.364628 |
| C7 | C8 | 1.400929 |
| C7 | C9 | 1.435033 |
| C8 | H19 | 1.100440 |
| C8 | C12 | 1.420885 |
| C9 | H17 | 1.101898 |
| C9 | C10 | 1.385676 |
| C10 | H18 | 1.101923 |
| C10 | C11 | 1.428516 |
| C11 | C16 | 1.424517 |
| C11 | C12 | 1.443020 |
| C12 | C13 | 1.429207 |
| C13 | H21 | 1.101401 |
| C13 | C14 | 1.379854 |
| C14 | H22 | 1.099568 |
| C14 | C15 | 1.429795 |
| C15 | O71 | 1.359241 |
| C15 | C16 | 1.394954 |
| C16 | H20 | 1.098478 |
| P23 | C24 | 1.864174 |
| P23 | C45 | 1.919966 |
| P23 | C58 | 1.937453 |
| C24 | C25 | 1.426701 |
| C24 | C43 | 1.415570 |
| C25 | C37 | 1.417425 |
| C25 | C26 | 1.489670 |
| C26 | C35 | 1.412119 |
| C26 | C27 | 1.415045 |
| C27 | H28 | 1.101040 |
| C27 | C29 | 1.404399 |
| C29 | H30 | 1.100460 |
| C29 | C31 | 1.404068 |
| C31 | H32 | 1.100652 |
| C31 | C33 | 1.403152 |
| C33 | C35 | 1.403854 |
| C33 | H34 | 1.100137 |
| C35 | H36 | 1.095930 |
| C37 | C39 | 1.397187 |
| C37 | H38 | 1.100239 |
| C39 | C41 | 1.401066 |
| C39 | H40 | 1.100497 |
| C41 | H42 | 1.100378 |
| C41 | C43 | 1.399178 |
| C43 | H44 | 1.095535 |
| C45 | C54 | 1.540562 |
| C45 | C50 | 1.536925 |
| C45 | C46 | 1.541437 |
| C46 | H49 | 1.111091 |
| C46 | H47 | 1.108324 |
| C46 | H48 | 1.109824 |
| C50 | H51 | 1.105387 |
| C50 | H53 | 1.111166 |
| C50 | H52 | 1.106790 |
| C54 | H56 | 1.107721 |
| C54 | H57 | 1.111188 |
| C54 | H55 | 1.109513 |
| C58 | C59 | 1.537230 |
| C58 | C63 | 1.540918 |
| C58 | C67 | 1.544220 |
| C59 | H61 | 1.106178 |
| C59 | H62 | 1.111123 |
| C59 | H60 | 1.106655 |
| C63 | H64 | 1.107116 |
| C63 | H66 | 1.109487 |
| C63 | H65 | 1.111104 |
| C67 | H69 | 1.106245 |
| C67 | H70 | 1.108063 |
| C67 | H68 | 1.111092 |
| O71 | C72 | 1.415212 |
| C72 | H75 | 1.105628 |
| C72 | H73 | 1.113178 |
| C72 | H74 | 1.113171 |
Solvation input
| CPCM Dielectric | -0.01686292Eh |
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 | -1894.57586397 | Eh |
| Nuclear Repulsion | 4613.96274259 | Eh |
| Electronic Energy | -6508.53860656 | Eh |
| One Electron Energy | -11827.72222245 | Eh |
| Two Electron Energy | 5319.18361589 | Eh |
| Potential Energy | -3703.21558431 | Eh |
| Kinetic Energy | 1808.63972034 | Eh |
| Virial Ratio | 2.04751424 | |
| MP2 Energy | -1897.60277612 | Eh |
| Dispersion correction | -0.071376822 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.22734 | -6.25301 | 0.97433 |
| y | 2.21866 | -2.28686 | -0.06820 |
| z | -14.84480 | 15.09964 | 0.25483 |
| μ [Debye] | 2.56571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1894.57586397 | Eh |
| CPCM Dielectric | -0.01686292 | Eh |
| Nuclear Repulsion | 4613.96274259 | Eh |
| MP2 Energy | -1897.60277612 | Eh |
| Dispersion correction | -0.071376822 | Eh |
Report data
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