GENERAL INFO
| Title: | /2g-pcy3/2g-pcy3-52-cs-ref 2g-pcy3-52-cs-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1801 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H43O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O6 | 2.177006 |
| Pd1 | O4 | 1.975796 |
| Pd1 | P20 | 2.296618 |
| Pd1 | O2 | 2.019848 |
| O2 | H3 | 0.978181 |
| O4 | H5 | 0.981497 |
| O6 | C7 | 1.446259 |
| O6 | C17 | 1.447326 |
| C7 | C8 | 1.523141 |
| C7 | H15 | 1.106429 |
| C7 | H16 | 1.115040 |
| C8 | H9 | 1.113670 |
| C8 | H14 | 1.109393 |
| C8 | O10 | 1.425028 |
| O10 | C11 | 1.424719 |
| C11 | C17 | 1.522627 |
| C11 | H13 | 1.109284 |
| C11 | H12 | 1.114669 |
| C17 | H18 | 1.107402 |
| C17 | H19 | 1.114915 |
| P20 | C55 | 1.861400 |
| P20 | C21 | 1.875237 |
| P20 | C38 | 1.893543 |
| C21 | C35 | 1.540542 |
| C21 | H22 | 1.111716 |
| C21 | C23 | 1.541953 |
| C23 | H34 | 1.114027 |
| C23 | C24 | 1.533491 |
| C23 | H33 | 1.111257 |
| C24 | H26 | 1.110506 |
| C24 | H25 | 1.113700 |
| C24 | C27 | 1.532948 |
| C27 | H28 | 1.110270 |
| C27 | H32 | 1.113089 |
| C27 | C29 | 1.532962 |
| C29 | C35 | 1.534847 |
| C29 | H30 | 1.114175 |
| C29 | H31 | 1.110253 |
| C35 | H37 | 1.111338 |
| C35 | H36 | 1.109023 |
| C38 | H54 | 1.114559 |
| C38 | C39 | 1.540462 |
| C38 | C51 | 1.537926 |
| C39 | H41 | 1.108374 |
| C39 | H40 | 1.111959 |
| C39 | C42 | 1.536188 |
| C42 | H43 | 1.110349 |
| C42 | C44 | 1.532770 |
| C42 | H50 | 1.113449 |
| C44 | H45 | 1.113595 |
| C44 | H46 | 1.110148 |
| C44 | C47 | 1.532605 |
| C47 | H49 | 1.113707 |
| C47 | H48 | 1.110497 |
| C47 | C51 | 1.534590 |
| C51 | H53 | 1.105977 |
| C51 | H52 | 1.112126 |
| C55 | H68 | 1.111944 |
| C55 | C69 | 1.540539 |
| C55 | C56 | 1.536299 |
| C56 | C59 | 1.537003 |
| C56 | H58 | 1.113359 |
| C56 | H57 | 1.110205 |
| C59 | H60 | 1.110546 |
| C59 | C62 | 1.534002 |
| C59 | H61 | 1.112920 |
| C62 | H64 | 1.110336 |
| C62 | H63 | 1.114043 |
| C62 | C65 | 1.534091 |
| C65 | C69 | 1.534765 |
| C65 | H67 | 1.110365 |
| C65 | H66 | 1.112446 |
| C69 | H71 | 1.109445 |
| C69 | H70 | 1.115048 |
Solvation input
| CPCM Dielectric | -0.01207213Eh |
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 | -1630.12612540 | Eh |
| Nuclear Repulsion | 3638.39729946 | Eh |
| Electronic Energy | -5268.52342485 | Eh |
| One Electron Energy | -9527.07236325 | Eh |
| Two Electron Energy | 4258.54893840 | Eh |
| Potential Energy | -3175.62740256 | Eh |
| Kinetic Energy | 1545.50127717 | Eh |
| Virial Ratio | 2.05475560 | |
| MP2 Energy | -1632.68431035 | Eh |
| Dispersion correction | -0.056394226 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.01675 | 59.00803 | -2.00871 |
| y | -34.76622 | 34.74016 | -0.02606 |
| z | 111.70397 | -109.48334 | 2.22064 |
| μ [Debye] | 7.61134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1630.1261254 | Eh |
| CPCM Dielectric | -0.01207213 | Eh |
| Nuclear Repulsion | 3638.39729946 | Eh |
| MP2 Energy | -1632.68431035 | Eh |
| Dispersion correction | -0.056394226 | Eh |
Report data
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