GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne15-ts-et1-et2/3h-ptbu3-6cne15-ts-et1-et2-orcasp 3h_ptbu3_6cne15_ts_et1_et2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5612 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H47BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.978794 |
| Pd1 | P27 | 2.374248 |
| Pd1 | C72 | 2.135200 |
| Pd1 | O17 | 2.126612 |
| O2 | H3 | 0.978002 |
| H4 | C8 | 1.107925 |
| H5 | C7 | 1.108697 |
| H6 | C7 | 1.107934 |
| C7 | C14 | 1.528387 |
| C7 | H11 | 1.105376 |
| C8 | C13 | 1.535461 |
| C8 | H10 | 1.107760 |
| C8 | H9 | 1.107499 |
| H12 | C15 | 1.108011 |
| C13 | C14 | 1.588924 |
| C13 | O23 | 1.447333 |
| C13 | C15 | 1.526287 |
| C14 | O18 | 1.444841 |
| C14 | C22 | 1.535108 |
| C15 | H24 | 1.108668 |
| C15 | H16 | 1.105458 |
| O17 | H19 | 0.977443 |
| O17 | B21 | 1.478122 |
| O18 | B21 | 1.412951 |
| H20 | C22 | 1.107734 |
| B21 | O23 | 1.409942 |
| C22 | H26 | 1.105307 |
| C22 | H25 | 1.107696 |
| P27 | C44 | 1.943411 |
| P27 | C35 | 1.938535 |
| P27 | C58 | 1.940108 |
| H28 | C30 | 1.102197 |
| H29 | C30 | 1.107712 |
| C30 | C35 | 1.546984 |
| C30 | H31 | 1.111178 |
| H32 | C34 | 1.104615 |
| H33 | C36 | 1.106039 |
| C34 | C35 | 1.539451 |
| C34 | H39 | 1.106529 |
| C34 | H37 | 1.111126 |
| C35 | C36 | 1.543243 |
| C36 | H40 | 1.110614 |
| C36 | H38 | 1.107904 |
| H41 | C43 | 1.111205 |
| H42 | C43 | 1.103078 |
| C43 | H48 | 1.109663 |
| C43 | C44 | 1.545542 |
| C44 | C46 | 1.541831 |
| C44 | C50 | 1.538669 |
| H45 | C46 | 1.104850 |
| C46 | H52 | 1.110671 |
| C46 | H47 | 1.105288 |
| H49 | C50 | 1.105518 |
| C50 | H53 | 1.111336 |
| C50 | H51 | 1.105855 |
| H54 | C56 | 1.106367 |
| H55 | C56 | 1.102073 |
| C56 | H57 | 1.111210 |
| C56 | C58 | 1.542874 |
| C58 | C59 | 1.540961 |
| C58 | C61 | 1.539639 |
| C59 | H66 | 1.107910 |
| C59 | H60 | 1.110458 |
| C59 | H65 | 1.104904 |
| C61 | H63 | 1.111241 |
| C61 | H64 | 1.104896 |
| C61 | H62 | 1.105772 |
| H67 | C69 | 1.100323 |
| H68 | C70 | 1.101601 |
| C69 | C72 | 1.438671 |
| C69 | C70 | 1.383962 |
| C70 | C73 | 1.429853 |
| H71 | C74 | 1.100022 |
| C72 | C75 | 1.400819 |
| C73 | C76 | 1.444088 |
| C73 | C74 | 1.418839 |
| C74 | C77 | 1.399390 |
| C75 | H78 | 1.103268 |
| C75 | C76 | 1.422987 |
| C76 | C79 | 1.427065 |
| C77 | C80 | 1.432279 |
| C77 | C83 | 1.433576 |
| C79 | C80 | 1.382629 |
| C79 | H81 | 1.100994 |
| C80 | H82 | 1.099014 |
| C83 | N84 | 1.174627 |
Solvation input
| CPCM Dielectric | -0.01819001Eh |
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 |
| B | 1.9200 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1977.92234442 | Eh |
| Nuclear Repulsion | 5098.16519521 | Eh |
| Electronic Energy | -7076.08753963 | Eh |
| One Electron Energy | -12907.70946169 | Eh |
| Two Electron Energy | 5831.62192207 | Eh |
| Potential Energy | -3869.63579288 | Eh |
| Kinetic Energy | 1891.71344846 | Eh |
| Virial Ratio | 2.04557186 | |
| MP2 Energy | -1981.11189263 | Eh |
| Dispersion correction | -0.073931670 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.07637 | 11.37354 | 3.29717 |
| y | -6.05580 | 5.99390 | -0.06190 |
| z | 39.69494 | -37.00298 | 2.69196 |
| μ [Debye] | 10.82036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1977.92234442 | Eh |
| CPCM Dielectric | -0.01819001 | Eh |
| Nuclear Repulsion | 5098.16519521 | Eh |
| MP2 Energy | -1981.11189263 | Eh |
| Dispersion correction | -0.073931670 | Eh |
Report data
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