GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne13-ts-etrxt-et1/3h-ptbu3-6cne13-ts-etrxt-et1-orcasp 3h_ptbu3_6cne13_ts_etrxt_et1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5616 |
| 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 | P27 | 2.274730 |
| Pd1 | O25 | 1.971427 |
| Pd1 | O15 | 2.116516 |
| H2 | C6 | 1.108234 |
| H3 | C5 | 1.109077 |
| H4 | C5 | 1.108077 |
| C5 | C12 | 1.528513 |
| C5 | H9 | 1.105994 |
| C6 | H8 | 1.108512 |
| C6 | H7 | 1.109223 |
| C6 | C11 | 1.540122 |
| H10 | C13 | 1.109051 |
| C11 | O21 | 1.432526 |
| C11 | C13 | 1.527930 |
| C11 | C12 | 1.584414 |
| C12 | C20 | 1.538223 |
| C12 | O16 | 1.433488 |
| C13 | H14 | 1.108550 |
| C13 | H22 | 1.105296 |
| O15 | B19 | 1.573619 |
| O15 | H17 | 0.975932 |
| O16 | B19 | 1.443053 |
| H18 | C20 | 1.108264 |
| B19 | C28 | 1.625836 |
| B19 | O21 | 1.470921 |
| C20 | H23 | 1.107547 |
| C20 | H24 | 1.107481 |
| O25 | H26 | 0.980881 |
| P27 | C70 | 1.942026 |
| P27 | C44 | 1.943120 |
| P27 | C57 | 1.946593 |
| C28 | C29 | 1.399736 |
| C28 | C30 | 1.433048 |
| C29 | C33 | 1.426871 |
| C29 | H40 | 1.101871 |
| C30 | H38 | 1.101364 |
| C30 | C31 | 1.383999 |
| C31 | H39 | 1.101789 |
| C31 | C32 | 1.430235 |
| C32 | C37 | 1.418406 |
| C32 | C33 | 1.442807 |
| C33 | C34 | 1.426500 |
| C34 | H42 | 1.101034 |
| C34 | C35 | 1.384871 |
| C35 | H43 | 1.099104 |
| C35 | C36 | 1.431060 |
| C36 | C37 | 1.400415 |
| C36 | C83 | 1.433692 |
| C37 | H41 | 1.100239 |
| C44 | C53 | 1.541177 |
| C44 | C49 | 1.541342 |
| C44 | C45 | 1.545011 |
| C45 | H47 | 1.105771 |
| C45 | H48 | 1.101628 |
| C45 | H46 | 1.111005 |
| C49 | H50 | 1.110133 |
| C49 | H51 | 1.105299 |
| C49 | H52 | 1.105265 |
| C53 | H55 | 1.105745 |
| C53 | H54 | 1.110581 |
| C53 | H56 | 1.104636 |
| C57 | C62 | 1.540494 |
| C57 | C66 | 1.540508 |
| C57 | C58 | 1.540605 |
| C58 | H60 | 1.104223 |
| C58 | H59 | 1.107956 |
| C58 | H61 | 1.110352 |
| C62 | H65 | 1.102929 |
| C62 | H63 | 1.107527 |
| C62 | H64 | 1.110204 |
| C66 | H67 | 1.110888 |
| C66 | H68 | 1.104010 |
| C66 | H69 | 1.105483 |
| C70 | C75 | 1.539408 |
| C70 | C79 | 1.541778 |
| C70 | C71 | 1.544486 |
| C71 | H72 | 1.107080 |
| C71 | H74 | 1.110706 |
| C71 | H73 | 1.102869 |
| C75 | H78 | 1.110655 |
| C75 | H77 | 1.105176 |
| C75 | H76 | 1.105627 |
| C79 | H82 | 1.110348 |
| C79 | H81 | 1.106161 |
| C79 | H80 | 1.107331 |
| C83 | N84 | 1.174712 |
Solvation input
| CPCM Dielectric | -0.01970198Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| H | 1.2000 |
| C | 1.8500 |
| O | 2.2940 |
| B | 1.9200 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1977.93059363 | Eh |
| Nuclear Repulsion | 5203.24136099 | Eh |
| Electronic Energy | -7181.17195462 | Eh |
| One Electron Energy | -13117.28031787 | Eh |
| Two Electron Energy | 5936.10836325 | Eh |
| Potential Energy | -3869.74759811 | Eh |
| Kinetic Energy | 1891.81700448 | Eh |
| Virial Ratio | 2.04551898 | |
| MP2 Energy | -1981.11774072 | Eh |
| Dispersion correction | -0.076209302 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.13258 | -2.52609 | -3.65867 |
| y | 9.13473 | -9.80668 | -0.67194 |
| z | -33.54222 | 30.95624 | -2.58599 |
| μ [Debye] | 11.51541 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1977.93059363 | Eh |
| CPCM Dielectric | -0.01970198 | Eh |
| Nuclear Repulsion | 5203.24136099 | Eh |
| MP2 Energy | -1981.11774072 | Eh |
| Dispersion correction | -0.076209302 | Eh |
Report data
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