GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne19-et3-bpinoh/3h-ptbu3-6cne19-et3-bpinoh-orcasp 3h_ptbu3_6cne19_et3_bpinoh |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5604 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H49BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.221110 |
| Pd1 | O2 | 2.010582 |
| Pd1 | P46 | 2.465794 |
| Pd1 | C30 | 2.012609 |
| O2 | H3 | 0.978054 |
| O4 | H5 | 0.982091 |
| O4 | H6 | 1.010236 |
| O7 | H8 | 1.021235 |
| O7 | B9 | 1.338950 |
| B9 | O25 | 1.387139 |
| B9 | O15 | 1.426912 |
| H10 | C11 | 1.107172 |
| C11 | C17 | 1.532289 |
| C11 | H12 | 1.107138 |
| C11 | H13 | 1.107905 |
| H14 | C16 | 1.105337 |
| O15 | C17 | 1.464719 |
| C16 | C17 | 1.525697 |
| C16 | H18 | 1.108472 |
| C16 | H20 | 1.108102 |
| C17 | C23 | 1.576787 |
| H19 | C22 | 1.108513 |
| H21 | C22 | 1.107402 |
| C22 | H27 | 1.105284 |
| C22 | C23 | 1.526107 |
| C23 | C26 | 1.535195 |
| C23 | O25 | 1.443251 |
| H24 | C26 | 1.108073 |
| C26 | H28 | 1.107055 |
| C26 | H29 | 1.107577 |
| C30 | C31 | 1.394991 |
| C30 | C32 | 1.434240 |
| C31 | C35 | 1.424781 |
| C31 | H42 | 1.101824 |
| C32 | C33 | 1.389630 |
| C32 | H40 | 1.103862 |
| C33 | H41 | 1.101886 |
| C33 | C34 | 1.426056 |
| C34 | C39 | 1.420068 |
| C34 | C35 | 1.443396 |
| C35 | C36 | 1.428185 |
| C36 | H44 | 1.101208 |
| C36 | C37 | 1.382342 |
| C37 | C38 | 1.433404 |
| C37 | H45 | 1.099231 |
| C38 | C86 | 1.433170 |
| C38 | C39 | 1.398428 |
| C39 | H43 | 1.100233 |
| P46 | C47 | 1.938128 |
| P46 | C60 | 1.940338 |
| P46 | C73 | 1.949251 |
| C47 | C56 | 1.538773 |
| C47 | C52 | 1.542407 |
| C47 | C48 | 1.541704 |
| C48 | H50 | 1.108466 |
| C48 | H49 | 1.105252 |
| C48 | H51 | 1.111126 |
| C52 | H55 | 1.105339 |
| C52 | H54 | 1.102288 |
| C52 | H53 | 1.111655 |
| C56 | H59 | 1.104790 |
| C56 | H58 | 1.111545 |
| C56 | H57 | 1.105850 |
| C60 | C69 | 1.538843 |
| C60 | C61 | 1.542292 |
| C60 | C65 | 1.545535 |
| C61 | H63 | 1.108296 |
| C61 | H62 | 1.110471 |
| C61 | H64 | 1.105864 |
| C65 | H66 | 1.101899 |
| C65 | H67 | 1.106134 |
| C65 | H68 | 1.111474 |
| C69 | H71 | 1.106632 |
| C69 | H72 | 1.104290 |
| C69 | H70 | 1.111324 |
| C73 | C82 | 1.537745 |
| C73 | C74 | 1.542445 |
| C73 | C78 | 1.545949 |
| C74 | H76 | 1.111078 |
| C74 | H77 | 1.105940 |
| C74 | H75 | 1.105574 |
| C78 | H80 | 1.110952 |
| C78 | H79 | 1.111252 |
| C78 | H81 | 1.103114 |
| C82 | H84 | 1.105633 |
| C82 | H85 | 1.111534 |
| C82 | H83 | 1.105893 |
| C86 | N87 | 1.174603 |
Solvation input
| CPCM Dielectric | -0.01936137Eh |
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 | -2054.21764095 | Eh |
| Nuclear Repulsion | 5397.64067635 | Eh |
| Electronic Energy | -7451.85831730 | Eh |
| One Electron Energy | -13610.23732289 | Eh |
| Two Electron Energy | 6158.37900559 | Eh |
| Potential Energy | -4022.05728138 | Eh |
| Kinetic Energy | 1967.83964043 | Eh |
| Virial Ratio | 2.04389484 | |
| MP2 Energy | -2057.5267498 | Eh |
| Dispersion correction | -0.076705372 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.72753 | -5.11598 | 3.61155 |
| y | 79.13505 | -78.20502 | 0.93003 |
| z | -25.00451 | 22.50252 | -2.50200 |
| μ [Debye] | 11.41497 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.21764095 | Eh |
| CPCM Dielectric | -0.01936137 | Eh |
| Nuclear Repulsion | 5397.64067635 | Eh |
| MP2 Energy | -2057.5267498 | Eh |
| Dispersion correction | -0.076705372 | Eh |
Report data
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