GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-19-t3/3e-pcy3-19-t3-orcasp 3e-pcy3-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4858 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H43O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.367942 |
| Pd1 | C7 | 2.023610 |
| Pd1 | O4 | 2.197129 |
| Pd1 | O2 | 1.981809 |
| O2 | H3 | 0.977051 |
| O4 | H5 | 0.988650 |
| O4 | H6 | 0.978165 |
| C7 | C8 | 1.399546 |
| C7 | C9 | 1.432844 |
| C8 | C12 | 1.431120 |
| C8 | H19 | 1.106433 |
| C9 | H17 | 1.101976 |
| C9 | C10 | 1.386914 |
| C10 | H18 | 1.102581 |
| C10 | C11 | 1.426967 |
| C11 | C12 | 1.442334 |
| C11 | C16 | 1.425191 |
| C12 | C13 | 1.425674 |
| C13 | H22 | 1.102070 |
| C13 | C14 | 1.387820 |
| C14 | H23 | 1.100900 |
| C14 | C15 | 1.421096 |
| C15 | H20 | 1.100623 |
| C15 | C16 | 1.387803 |
| C16 | H21 | 1.101639 |
| P24 | C25 | 1.872322 |
| P24 | C42 | 1.859194 |
| P24 | C59 | 1.871820 |
| C25 | H38 | 1.115941 |
| C25 | C39 | 1.537834 |
| C25 | C26 | 1.540309 |
| C26 | C27 | 1.534651 |
| C26 | H37 | 1.111101 |
| C26 | H36 | 1.112867 |
| C27 | C30 | 1.534851 |
| C27 | H28 | 1.110369 |
| C27 | H29 | 1.113975 |
| C30 | H31 | 1.110110 |
| C30 | H32 | 1.113431 |
| C30 | C33 | 1.534450 |
| C33 | H34 | 1.113430 |
| C33 | H35 | 1.110274 |
| C33 | C39 | 1.537025 |
| C39 | H41 | 1.109343 |
| C39 | H40 | 1.111338 |
| C42 | C55 | 1.536086 |
| C42 | H58 | 1.115130 |
| C42 | C43 | 1.539814 |
| C43 | H45 | 1.109432 |
| C43 | C46 | 1.534666 |
| C43 | H44 | 1.112259 |
| C46 | H54 | 1.112575 |
| C46 | H47 | 1.110423 |
| C46 | C48 | 1.534691 |
| C48 | H50 | 1.110409 |
| C48 | H49 | 1.114091 |
| C48 | C51 | 1.534573 |
| C51 | C55 | 1.536959 |
| C51 | H52 | 1.110617 |
| C51 | H53 | 1.113111 |
| C55 | H56 | 1.112235 |
| C55 | H57 | 1.109945 |
| C59 | C60 | 1.542398 |
| C59 | H72 | 1.114322 |
| C59 | C73 | 1.542619 |
| C60 | H61 | 1.110355 |
| C60 | C63 | 1.534199 |
| C60 | H62 | 1.113866 |
| C63 | H64 | 1.110381 |
| C63 | H65 | 1.113847 |
| C63 | C66 | 1.532470 |
| C66 | H67 | 1.113086 |
| C66 | H71 | 1.110342 |
| C66 | C68 | 1.532318 |
| C68 | H69 | 1.114150 |
| C68 | H70 | 1.110235 |
| C68 | C73 | 1.534368 |
| C73 | H74 | 1.112631 |
| C73 | H75 | 1.109136 |
Solvation input
| CPCM Dielectric | -0.01424495Eh |
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 | -1707.99445374 | Eh |
| Nuclear Repulsion | 3922.71773700 | Eh |
| Electronic Energy | -5630.71219074 | Eh |
| One Electron Energy | -10193.44908732 | Eh |
| Two Electron Energy | 4562.73689658 | Eh |
| Potential Energy | -3330.75847173 | Eh |
| Kinetic Energy | 1622.76401799 | Eh |
| Virial Ratio | 2.05252177 | |
| MP2 Energy | -1710.73599773 | Eh |
| Dispersion correction | -0.061861273 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 87.17188 | -85.15753 | 2.01435 |
| y | 0.36170 | 1.42316 | 1.78486 |
| z | -5.17655 | 5.40089 | 0.22434 |
| μ [Debye] | 6.86458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1707.99445374 | Eh |
| CPCM Dielectric | -0.01424495 | Eh |
| Nuclear Repulsion | 3922.717737 | Eh |
| MP2 Energy | -1710.73599773 | Eh |
| Dispersion correction | -0.061861273 | Eh |
Report data
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