GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne16-et2/3h-ptbu3-6cne16-et2-orcasp 3h_ptbu3_6cne16_et2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5610 |
| 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 | P43 | 2.465069 |
| Pd1 | O2 | 1.980651 |
| Pd1 | O4 | 2.237160 |
| Pd1 | C27 | 2.005805 |
| O2 | H3 | 0.977618 |
| O4 | B6 | 1.392189 |
| O4 | H5 | 0.974602 |
| B6 | O22 | 1.368663 |
| B6 | O12 | 1.364648 |
| H7 | C8 | 1.108151 |
| C8 | C14 | 1.524659 |
| C8 | H9 | 1.107575 |
| C8 | H10 | 1.105333 |
| H11 | C13 | 1.107116 |
| O12 | C14 | 1.461334 |
| C13 | H15 | 1.107922 |
| C13 | C14 | 1.531562 |
| C13 | H17 | 1.107428 |
| C14 | C20 | 1.591045 |
| H16 | C19 | 1.106901 |
| H18 | C19 | 1.107074 |
| C19 | C20 | 1.529407 |
| C19 | H24 | 1.105720 |
| C20 | C23 | 1.523925 |
| C20 | O22 | 1.467874 |
| H21 | C23 | 1.108139 |
| C23 | H26 | 1.107425 |
| C23 | H25 | 1.105283 |
| C27 | C29 | 1.431277 |
| C27 | C28 | 1.396280 |
| C28 | H39 | 1.101969 |
| C28 | C32 | 1.424907 |
| C29 | H37 | 1.102629 |
| C29 | C30 | 1.388257 |
| C30 | H38 | 1.101912 |
| C30 | C31 | 1.426518 |
| C31 | C36 | 1.419587 |
| C31 | C32 | 1.444710 |
| C32 | C33 | 1.428584 |
| C33 | C34 | 1.382594 |
| C33 | H41 | 1.101232 |
| C34 | H42 | 1.099219 |
| C34 | C35 | 1.433297 |
| C35 | C83 | 1.433037 |
| C35 | C36 | 1.398956 |
| C36 | H40 | 1.100284 |
| P43 | C57 | 1.942941 |
| P43 | C70 | 1.940070 |
| P43 | C44 | 1.945310 |
| C44 | C45 | 1.541805 |
| C44 | C49 | 1.546800 |
| C44 | C53 | 1.538229 |
| C45 | H47 | 1.111117 |
| C45 | H48 | 1.105680 |
| C45 | H46 | 1.104823 |
| C49 | H52 | 1.111928 |
| C49 | H51 | 1.108649 |
| C49 | H50 | 1.102738 |
| C53 | H54 | 1.105712 |
| C53 | H55 | 1.105424 |
| C53 | H56 | 1.111642 |
| C57 | C62 | 1.539126 |
| C57 | C58 | 1.543142 |
| C57 | C66 | 1.541252 |
| C58 | H61 | 1.102616 |
| C58 | H59 | 1.108211 |
| C58 | H60 | 1.111141 |
| C62 | H64 | 1.111745 |
| C62 | H65 | 1.104868 |
| C62 | H63 | 1.105796 |
| C66 | H67 | 1.111181 |
| C66 | H68 | 1.104714 |
| C66 | H69 | 1.108166 |
| C70 | C79 | 1.538948 |
| C70 | C71 | 1.543412 |
| C70 | C75 | 1.546632 |
| C71 | H72 | 1.105983 |
| C71 | H74 | 1.107973 |
| C71 | H73 | 1.111020 |
| C75 | H77 | 1.111548 |
| C75 | H78 | 1.108721 |
| C75 | H76 | 1.102634 |
| C79 | H82 | 1.105282 |
| C79 | H81 | 1.111375 |
| C79 | H80 | 1.106426 |
| C83 | N84 | 1.175021 |
Solvation input
| CPCM Dielectric | -0.01962880Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1977.95479355 | Eh |
| Nuclear Repulsion | 5085.61282930 | Eh |
| Electronic Energy | -7063.56762285 | Eh |
| One Electron Energy | -12882.37185342 | Eh |
| Two Electron Energy | 5818.80423057 | Eh |
| Potential Energy | -3869.76740862 | Eh |
| Kinetic Energy | 1891.81261506 | Eh |
| Virial Ratio | 2.04553420 | |
| MP2 Energy | -1981.13774427 | Eh |
| Dispersion correction | -0.073885140 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.72082 | -15.77720 | -3.05638 |
| y | 80.55684 | -77.08725 | 3.46959 |
| z | 29.22720 | -30.01677 | -0.78957 |
| μ [Debye] | 11.92287 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1977.95479355 | Eh |
| CPCM Dielectric | -0.0196288 | Eh |
| Nuclear Repulsion | 5085.6128293 | Eh |
| MP2 Energy | -1981.13774427 | Eh |
| Dispersion correction | -0.073885140 | Eh |
Report data
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