GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-49-t-ref/3t-tbujohnphos-49-t-ref-orcasp 3t-tbujohnphos-49-t-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3788 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 1.992902 |
| Pd1 | O2 | 1.991248 |
| Pd1 | P6 | 2.223533 |
| O2 | H3 | 0.977085 |
| O4 | H5 | 0.980235 |
| P6 | C7 | 1.925669 |
| P6 | C41 | 1.933897 |
| P6 | C20 | 1.859779 |
| C7 | C8 | 1.540694 |
| C7 | C12 | 1.538631 |
| C7 | C16 | 1.538986 |
| C8 | H10 | 1.111019 |
| C8 | H9 | 1.111603 |
| C8 | H11 | 1.109451 |
| C12 | H14 | 1.110215 |
| C12 | H15 | 1.107392 |
| C12 | H13 | 1.106770 |
| C16 | H19 | 1.104412 |
| C16 | H17 | 1.110729 |
| C16 | H18 | 1.106098 |
| C20 | C39 | 1.415603 |
| C20 | C21 | 1.427436 |
| C21 | C22 | 1.489265 |
| C21 | C33 | 1.416500 |
| C22 | C31 | 1.412958 |
| C22 | C23 | 1.414418 |
| C23 | H30 | 1.097225 |
| C23 | C24 | 1.407503 |
| C24 | H25 | 1.099476 |
| C24 | C26 | 1.402839 |
| C26 | H27 | 1.100336 |
| C26 | C28 | 1.404039 |
| C28 | C31 | 1.404494 |
| C28 | H29 | 1.100466 |
| C31 | H32 | 1.101098 |
| C33 | H34 | 1.100266 |
| C33 | C35 | 1.397548 |
| C35 | C36 | 1.401306 |
| C35 | H38 | 1.100456 |
| C36 | C39 | 1.399173 |
| C36 | H37 | 1.100276 |
| C39 | H40 | 1.096179 |
| C41 | C42 | 1.543489 |
| C41 | C50 | 1.537311 |
| C41 | C46 | 1.539588 |
| C42 | H44 | 1.107296 |
| C42 | H43 | 1.106509 |
| C42 | H45 | 1.110976 |
| C46 | H49 | 1.106824 |
| C46 | H48 | 1.110828 |
| C46 | H47 | 1.110234 |
| C50 | H52 | 1.110610 |
| C50 | H51 | 1.106888 |
| C50 | H53 | 1.106560 |
Solvation input
| CPCM Dielectric | -0.01339670Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1395.69847028 | Eh |
| Nuclear Repulsion | 2755.53984451 | Eh |
| Electronic Energy | -4151.23831479 | Eh |
| One Electron Energy | -7444.32468215 | Eh |
| Two Electron Energy | 3293.08636736 | Eh |
| Potential Energy | -2707.60105185 | Eh |
| Kinetic Energy | 1311.90258157 | Eh |
| Virial Ratio | 2.06387356 | |
| MP2 Energy | -1397.82230969 | Eh |
| Dispersion correction | -0.052023661 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.37899 | -10.75927 | 0.61971 |
| y | -68.41150 | 67.29624 | -1.11526 |
| z | -103.88474 | 101.96317 | -1.92157 |
| μ [Debye] | 5.86284 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1395.69847028 | Eh |
| CPCM Dielectric | -0.0133967 | Eh |
| Nuclear Repulsion | 2755.53984451 | Eh |
| MP2 Energy | -1397.82230969 | Eh |
| Dispersion correction | -0.052023661 | Eh |
Report data
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