GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-19-t3/3f-pcy2tbu-19-t3-orcasp 3f-pcy2tbu-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4736 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H41O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.390943 |
| Pd1 | O2 | 1.990170 |
| Pd1 | C7 | 2.017921 |
| Pd1 | O4 | 2.203124 |
| O2 | H3 | 0.977126 |
| O4 | H6 | 0.978450 |
| O4 | H5 | 0.990956 |
| C7 | C9 | 1.431974 |
| C7 | C8 | 1.400130 |
| C8 | C12 | 1.431581 |
| C8 | H19 | 1.106670 |
| C9 | H17 | 1.101765 |
| C9 | C10 | 1.387232 |
| C10 | H18 | 1.102606 |
| C10 | C11 | 1.427071 |
| C11 | C16 | 1.425275 |
| C11 | C12 | 1.442367 |
| C12 | C13 | 1.425714 |
| C13 | C14 | 1.387822 |
| C13 | H22 | 1.101896 |
| C14 | H23 | 1.100877 |
| C14 | C15 | 1.421129 |
| C15 | H20 | 1.100620 |
| C15 | C16 | 1.387758 |
| C16 | H21 | 1.101634 |
| P24 | C25 | 1.881056 |
| P24 | C42 | 1.876062 |
| P24 | C59 | 1.920694 |
| C25 | H38 | 1.113336 |
| C25 | C26 | 1.542255 |
| C25 | C39 | 1.543109 |
| C26 | H36 | 1.107035 |
| C26 | C27 | 1.534748 |
| C26 | H37 | 1.114629 |
| C27 | H28 | 1.110381 |
| C27 | H29 | 1.113276 |
| C27 | C30 | 1.531459 |
| C30 | H31 | 1.110144 |
| C30 | C33 | 1.531660 |
| C30 | H32 | 1.114055 |
| C33 | H35 | 1.110231 |
| C33 | C39 | 1.535126 |
| C33 | H34 | 1.113524 |
| C39 | H41 | 1.107226 |
| C39 | H40 | 1.111363 |
| C42 | C43 | 1.537560 |
| C42 | H55 | 1.110472 |
| C42 | C56 | 1.543994 |
| C43 | H44 | 1.108955 |
| C43 | H45 | 1.112972 |
| C43 | C46 | 1.537059 |
| C46 | H48 | 1.113271 |
| C46 | H47 | 1.110672 |
| C46 | C49 | 1.533335 |
| C49 | H54 | 1.110464 |
| C49 | H50 | 1.114075 |
| C49 | C51 | 1.533718 |
| C51 | H52 | 1.113022 |
| C51 | H53 | 1.110458 |
| C51 | C56 | 1.534464 |
| C56 | H57 | 1.111192 |
| C56 | H58 | 1.108310 |
| C59 | C64 | 1.540774 |
| C59 | C68 | 1.536750 |
| C59 | C60 | 1.543428 |
| C60 | H61 | 1.107000 |
| C60 | H62 | 1.109247 |
| C60 | H63 | 1.111298 |
| C64 | H66 | 1.110828 |
| C64 | H67 | 1.108476 |
| C64 | H65 | 1.111069 |
| C68 | H70 | 1.107608 |
| C68 | H71 | 1.107702 |
| C68 | H69 | 1.111325 |
Solvation input
| CPCM Dielectric | -0.01312511Eh |
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 | -1630.80599055 | Eh |
| Nuclear Repulsion | 3609.23176164 | Eh |
| Electronic Energy | -5240.03775220 | Eh |
| One Electron Energy | -9463.93957781 | Eh |
| Two Electron Energy | 4223.90182561 | Eh |
| Potential Energy | -3176.71713399 | Eh |
| Kinetic Energy | 1545.91114343 | Eh |
| Virial Ratio | 2.05491574 | |
| MP2 Energy | -1633.40599305 | Eh |
| Dispersion correction | -0.059573308 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 75.32140 | -73.79775 | 1.52365 |
| y | 17.58310 | -15.72421 | 1.85889 |
| z | 13.80750 | -13.36245 | 0.44506 |
| μ [Debye] | 6.21315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1630.80599055 | Eh |
| CPCM Dielectric | -0.01312511 | Eh |
| Nuclear Repulsion | 3609.23176164 | Eh |
| MP2 Energy | -1633.40599305 | Eh |
| Dispersion correction | -0.059573308 | Eh |
Report data
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