GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne17-et2-h2o/3h-ptbu3-6cne17-et2-h2o-orcasp 3h_ptbu3_6cne17_et2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5608 |
| 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 | C30 | 2.008127 |
| Pd1 | O2 | 1.989363 |
| Pd1 | O7 | 2.205003 |
| Pd1 | P46 | 2.473980 |
| O2 | H3 | 0.976976 |
| O4 | H5 | 0.983201 |
| O4 | H6 | 0.986027 |
| O7 | H8 | 1.031733 |
| O7 | B9 | 1.374013 |
| B9 | O25 | 1.387527 |
| B9 | O15 | 1.370044 |
| H10 | C11 | 1.107067 |
| C11 | H12 | 1.107251 |
| C11 | H13 | 1.107794 |
| C11 | C17 | 1.532395 |
| H14 | C16 | 1.108134 |
| O15 | C17 | 1.458296 |
| C16 | H20 | 1.107377 |
| C16 | C17 | 1.524577 |
| C16 | H18 | 1.105168 |
| C17 | C23 | 1.590698 |
| H19 | C22 | 1.108151 |
| H21 | C22 | 1.107651 |
| C22 | C23 | 1.524846 |
| C22 | H27 | 1.105051 |
| C23 | O25 | 1.463321 |
| C23 | C26 | 1.530288 |
| H24 | C26 | 1.106999 |
| C26 | H28 | 1.106064 |
| C26 | H29 | 1.107898 |
| C30 | C32 | 1.433091 |
| C30 | C31 | 1.400137 |
| C31 | H42 | 1.103809 |
| C31 | C35 | 1.430023 |
| C32 | C33 | 1.387894 |
| C32 | H40 | 1.101609 |
| C33 | H41 | 1.102416 |
| C33 | C34 | 1.427014 |
| C34 | C39 | 1.419527 |
| C34 | C35 | 1.443883 |
| C35 | C36 | 1.428099 |
| C36 | H44 | 1.101152 |
| C36 | C37 | 1.382710 |
| C37 | H45 | 1.099191 |
| C37 | C38 | 1.432738 |
| C38 | C86 | 1.433243 |
| C38 | C39 | 1.398695 |
| C39 | H43 | 1.100259 |
| P46 | C73 | 1.938862 |
| P46 | C47 | 1.946427 |
| P46 | C60 | 1.948454 |
| C47 | C56 | 1.538991 |
| C47 | C48 | 1.541463 |
| C47 | C52 | 1.544109 |
| C48 | H49 | 1.108949 |
| C48 | H50 | 1.110429 |
| C48 | H51 | 1.105472 |
| C52 | H53 | 1.106826 |
| C52 | H54 | 1.111145 |
| C52 | H55 | 1.103310 |
| C56 | H58 | 1.104184 |
| C56 | H57 | 1.111645 |
| C56 | H59 | 1.106418 |
| C60 | C65 | 1.539099 |
| C60 | C61 | 1.545314 |
| C60 | C69 | 1.542120 |
| C61 | H64 | 1.111636 |
| C61 | H63 | 1.103074 |
| C61 | H62 | 1.102258 |
| C65 | H66 | 1.106050 |
| C65 | H68 | 1.105108 |
| C65 | H67 | 1.111768 |
| C69 | H71 | 1.111403 |
| C69 | H70 | 1.104417 |
| C69 | H72 | 1.105416 |
| C73 | C74 | 1.542221 |
| C73 | C82 | 1.537754 |
| C73 | C78 | 1.545369 |
| C74 | H75 | 1.109989 |
| C74 | H77 | 1.111279 |
| C74 | H76 | 1.106208 |
| C78 | H80 | 1.102936 |
| C78 | H81 | 1.111551 |
| C78 | H79 | 1.109215 |
| C82 | H84 | 1.106441 |
| C82 | H83 | 1.105732 |
| C82 | H85 | 1.111588 |
| C86 | N87 | 1.174850 |
Solvation input
| CPCM Dielectric | -0.01823035Eh |
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 | -2054.21152666 | Eh |
| Nuclear Repulsion | 5344.13783488 | Eh |
| Electronic Energy | -7398.34936154 | Eh |
| One Electron Energy | -13503.68340789 | Eh |
| Two Electron Energy | 6105.33404634 | Eh |
| Potential Energy | -4022.05712715 | Eh |
| Kinetic Energy | 1967.84560049 | Eh |
| Virial Ratio | 2.04388857 | |
| MP2 Energy | -2057.5172794 | Eh |
| Dispersion correction | -0.075102912 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.67494 | -21.39087 | 3.28407 |
| y | -78.72014 | 75.82355 | -2.89659 |
| z | -13.35894 | 13.10880 | -0.25013 |
| μ [Debye] | 11.14860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.21152666 | Eh |
| CPCM Dielectric | -0.01823035 | Eh |
| Nuclear Repulsion | 5344.13783488 | Eh |
| MP2 Energy | -2057.5172794 | Eh |
| Dispersion correction | -0.075102912 | Eh |
Report data
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