GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-52-cs-ref/3h-ptbu3-52-cs-ref-orcasp 3h-ptbu3-52-cs-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4602 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H37O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.996743 |
| Pd1 | O4 | 1.992061 |
| Pd1 | O6 | 2.180309 |
| Pd1 | P20 | 2.351839 |
| O2 | H3 | 0.982295 |
| O4 | H5 | 0.978093 |
| O6 | C17 | 1.448711 |
| O6 | C7 | 1.449756 |
| C7 | C8 | 1.522204 |
| C7 | H16 | 1.114924 |
| C7 | H15 | 1.107028 |
| C8 | H9 | 1.113518 |
| C8 | H14 | 1.109371 |
| C8 | O10 | 1.424413 |
| O10 | C11 | 1.424377 |
| C11 | H13 | 1.109329 |
| C11 | C17 | 1.522711 |
| C11 | H12 | 1.113892 |
| C17 | H18 | 1.106903 |
| C17 | H19 | 1.114824 |
| P20 | C34 | 1.940907 |
| P20 | C47 | 1.952710 |
| P20 | C21 | 1.952639 |
| C21 | C30 | 1.539918 |
| C21 | C26 | 1.542647 |
| C21 | C22 | 1.543708 |
| C22 | H25 | 1.102127 |
| C22 | H23 | 1.111194 |
| C22 | H24 | 1.101687 |
| C26 | H28 | 1.107585 |
| C26 | H27 | 1.110668 |
| C26 | H29 | 1.104615 |
| C30 | H33 | 1.103063 |
| C30 | H31 | 1.111559 |
| C30 | H32 | 1.106579 |
| C34 | C39 | 1.539421 |
| C34 | C35 | 1.540710 |
| C34 | C43 | 1.543007 |
| C35 | H38 | 1.110627 |
| C35 | H36 | 1.105463 |
| C35 | H37 | 1.108874 |
| C39 | H42 | 1.105096 |
| C39 | H40 | 1.104400 |
| C39 | H41 | 1.111434 |
| C43 | H45 | 1.111099 |
| C43 | H44 | 1.108386 |
| C43 | H46 | 1.102309 |
| C47 | C52 | 1.538887 |
| C47 | C56 | 1.543150 |
| C47 | C48 | 1.545746 |
| C48 | H49 | 1.104376 |
| C48 | H51 | 1.111212 |
| C48 | H50 | 1.107062 |
| C52 | H53 | 1.105599 |
| C52 | H54 | 1.106453 |
| C52 | H55 | 1.111078 |
| C56 | H59 | 1.111042 |
| C56 | H58 | 1.105889 |
| C56 | H57 | 1.107694 |
Solvation input
| CPCM Dielectric | -0.01315993Eh |
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 | -1398.54344189 | Eh |
| Nuclear Repulsion | 2725.79267762 | Eh |
| Electronic Energy | -4124.33611951 | Eh |
| One Electron Energy | -7394.07579997 | Eh |
| Two Electron Energy | 3269.73968046 | Eh |
| Potential Energy | -2713.45320670 | Eh |
| Kinetic Energy | 1314.90976482 | Eh |
| Virial Ratio | 2.06360412 | |
| MP2 Energy | -1400.67545351 | Eh |
| Dispersion correction | -0.048629626 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -100.84006 | 97.68761 | -3.15245 |
| y | 0.69676 | -1.12436 | -0.42760 |
| z | 9.63147 | -8.80771 | 0.82376 |
| μ [Debye] | 8.35295 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1398.54344189 | Eh |
| CPCM Dielectric | -0.01315993 | Eh |
| Nuclear Repulsion | 2725.79267762 | Eh |
| MP2 Energy | -1400.67545351 | Eh |
| Dispersion correction | -0.048629626 | Eh |
Report data
This HTML file
