GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-20-ts-t3-t4/3g-ptbu2cy-20-ts-t3-t4-orcasp 3g-ptbu2cy-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4680 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H39O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.136666 |
| Pd1 | C7 | 2.202434 |
| Pd1 | H5 | 1.935181 |
| Pd1 | O2 | 1.994922 |
| Pd1 | P24 | 2.305791 |
| O2 | H3 | 0.977847 |
| O4 | H6 | 0.978709 |
| O4 | H5 | 1.274489 |
| H5 | C7 | 1.399496 |
| C7 | C8 | 1.399298 |
| C7 | C9 | 1.434830 |
| C8 | C12 | 1.425120 |
| C8 | H19 | 1.103222 |
| C9 | H17 | 1.102568 |
| C9 | C10 | 1.385649 |
| C10 | C11 | 1.428004 |
| C10 | H18 | 1.102000 |
| C11 | C12 | 1.444505 |
| C11 | C16 | 1.425091 |
| C12 | C13 | 1.426717 |
| C13 | H22 | 1.101392 |
| C13 | C14 | 1.386617 |
| C14 | C15 | 1.421814 |
| C14 | H23 | 1.100591 |
| C15 | H20 | 1.100754 |
| C15 | C16 | 1.387701 |
| C16 | H21 | 1.101420 |
| P24 | C51 | 1.869546 |
| P24 | C38 | 1.913118 |
| P24 | C25 | 1.918823 |
| C25 | C34 | 1.538069 |
| C25 | C30 | 1.543409 |
| C25 | C26 | 1.543846 |
| C26 | H29 | 1.110555 |
| C26 | H27 | 1.106897 |
| C26 | H28 | 1.111091 |
| C30 | H32 | 1.111018 |
| C30 | H31 | 1.105669 |
| C30 | H33 | 1.109414 |
| C34 | H36 | 1.107061 |
| C34 | H35 | 1.106358 |
| C34 | H37 | 1.111281 |
| C38 | C43 | 1.544407 |
| C38 | C39 | 1.539670 |
| C38 | C47 | 1.537635 |
| C39 | H42 | 1.110870 |
| C39 | H41 | 1.106358 |
| C39 | H40 | 1.106740 |
| C43 | H45 | 1.111483 |
| C43 | H46 | 1.107293 |
| C43 | H44 | 1.104820 |
| C47 | H50 | 1.111443 |
| C47 | H49 | 1.106843 |
| C47 | H48 | 1.106281 |
| C51 | C52 | 1.539146 |
| C51 | C64 | 1.541838 |
| C51 | H67 | 1.114405 |
| C52 | C55 | 1.537930 |
| C52 | H53 | 1.107262 |
| C52 | H54 | 1.110108 |
| C55 | C57 | 1.533497 |
| C55 | H56 | 1.110630 |
| C55 | H63 | 1.113031 |
| C57 | H58 | 1.113963 |
| C57 | H59 | 1.110413 |
| C57 | C60 | 1.533450 |
| C60 | C64 | 1.534460 |
| C60 | H62 | 1.112149 |
| C60 | H61 | 1.110422 |
| C64 | H66 | 1.109067 |
| C64 | H65 | 1.112708 |
Solvation input
| CPCM Dielectric | -0.01223780Eh |
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 | -1553.58127380 | Eh |
| Nuclear Repulsion | 3325.21047945 | Eh |
| Electronic Energy | -4878.79175325 | Eh |
| One Electron Energy | -8793.17473762 | Eh |
| Two Electron Energy | 3914.38298437 | Eh |
| Potential Energy | -3022.58435038 | Eh |
| Kinetic Energy | 1469.00307658 | Eh |
| Virial Ratio | 2.05757523 | |
| MP2 Energy | -1556.04525254 | Eh |
| Dispersion correction | -0.057027717 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.67574 | -49.18535 | 1.49040 |
| y | 54.82683 | -55.12952 | -0.30269 |
| z | -14.57577 | 14.38318 | -0.19260 |
| μ [Debye] | 3.89650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1553.5812738 | Eh |
| CPCM Dielectric | -0.0122378 | Eh |
| Nuclear Repulsion | 3325.21047945 | Eh |
| MP2 Energy | -1556.04525254 | Eh |
| Dispersion correction | -0.057027717 | Eh |
Report data
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