GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-20-ts-t3-t4 9e-pcbu3-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/433 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.127817 |
| Pd1 | H5 | 1.935699 |
| Pd1 | C7 | 2.202193 |
| Pd1 | O2 | 1.992844 |
| Pd1 | P24 | 2.290841 |
| O2 | H3 | 0.977885 |
| O4 | H6 | 0.978622 |
| O4 | H5 | 1.283605 |
| H5 | C7 | 1.388194 |
| C7 | C9 | 1.434663 |
| C7 | C8 | 1.399646 |
| C8 | C12 | 1.425158 |
| C8 | H19 | 1.103660 |
| C9 | H17 | 1.101846 |
| C9 | C10 | 1.385196 |
| C10 | C11 | 1.428283 |
| C10 | H18 | 1.101911 |
| C11 | C16 | 1.425060 |
| C11 | C12 | 1.444560 |
| C12 | C13 | 1.426713 |
| C13 | C14 | 1.386588 |
| C13 | H22 | 1.101462 |
| C14 | C15 | 1.421794 |
| C14 | H23 | 1.100559 |
| C15 | C16 | 1.387720 |
| C15 | H20 | 1.100717 |
| C16 | H21 | 1.101334 |
| P24 | C36 | 1.844809 |
| P24 | C47 | 1.846283 |
| P24 | C25 | 1.844241 |
| C25 | C32 | 1.556567 |
| C25 | C26 | 1.556448 |
| C25 | H35 | 1.112061 |
| C26 | H30 | 1.110156 |
| C26 | C27 | 1.550361 |
| C26 | H31 | 1.108332 |
| C27 | C32 | 1.550904 |
| C27 | H28 | 1.108384 |
| C27 | H29 | 1.109294 |
| C32 | H34 | 1.108179 |
| C32 | H33 | 1.110148 |
| C36 | C37 | 1.556260 |
| C36 | H43 | 1.112323 |
| C36 | C44 | 1.555879 |
| C37 | H39 | 1.108163 |
| C37 | H38 | 1.109850 |
| C37 | C40 | 1.550678 |
| C40 | H41 | 1.108400 |
| C40 | H42 | 1.109398 |
| C40 | C44 | 1.550146 |
| C44 | H46 | 1.108544 |
| C44 | H45 | 1.110209 |
| C47 | C48 | 1.555804 |
| C47 | H57 | 1.111650 |
| C47 | C54 | 1.557060 |
| C48 | H53 | 1.108064 |
| C48 | H49 | 1.108764 |
| C48 | C50 | 1.551967 |
| C50 | H52 | 1.108591 |
| C50 | C54 | 1.551834 |
| C50 | H51 | 1.107725 |
| C54 | H55 | 1.106810 |
| C54 | H56 | 1.107825 |
Solvation input
| CPCM Dielectric | -0.01140380Eh |
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 | -1472.78390152 | Eh |
| Nuclear Repulsion | 2842.26699394 | Eh |
| Electronic Energy | -4315.05089546 | Eh |
| One Electron Energy | -7721.49332210 | Eh |
| Two Electron Energy | 3406.44242664 | Eh |
| Potential Energy | -2861.45356839 | Eh |
| Kinetic Energy | 1388.66966687 | Eh |
| Virial Ratio | 2.06057181 | |
| MP2 Energy | -1475.0465597 | Eh |
| Dispersion correction | -0.047224889 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.63578 | -3.48474 | 1.15104 |
| y | -22.23571 | 21.56766 | -0.66805 |
| z | 16.88131 | -17.35035 | -0.46904 |
| μ [Debye] | 3.58671 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1472.78390152 | Eh |
| CPCM Dielectric | -0.0114038 | Eh |
| Nuclear Repulsion | 2842.26699394 | Eh |
| MP2 Energy | -1475.0465597 | Eh |
| Dispersion correction | -0.047224889 | Eh |
Report data
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