GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee17-et2-h2o/3h-ptbu3-6omee17-et2-h2o-orcasp 3h_ptbu3_6omee17_et2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5534 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H52BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.989910 |
| Pd1 | C30 | 2.011308 |
| Pd1 | O7 | 2.208285 |
| Pd1 | P46 | 2.471686 |
| O2 | H3 | 0.977298 |
| O4 | H6 | 0.988661 |
| O4 | H5 | 0.982379 |
| O7 | H8 | 1.033589 |
| O7 | B9 | 1.372910 |
| B9 | O25 | 1.387900 |
| B9 | O15 | 1.371355 |
| H10 | C11 | 1.107165 |
| C11 | H12 | 1.107302 |
| C11 | H13 | 1.107785 |
| C11 | C17 | 1.532743 |
| H14 | C16 | 1.108198 |
| O15 | C17 | 1.456567 |
| C16 | H20 | 1.107439 |
| C16 | H18 | 1.105133 |
| C16 | C17 | 1.524852 |
| C17 | C23 | 1.591240 |
| H19 | C22 | 1.108225 |
| H21 | C22 | 1.107691 |
| C22 | C23 | 1.525304 |
| C22 | H27 | 1.105111 |
| C23 | O25 | 1.461597 |
| C23 | C26 | 1.530287 |
| H24 | C26 | 1.107097 |
| C26 | H28 | 1.105910 |
| C26 | H29 | 1.107892 |
| C30 | C32 | 1.433253 |
| C30 | C31 | 1.397626 |
| C31 | C35 | 1.433722 |
| C31 | H42 | 1.104080 |
| C32 | H40 | 1.101973 |
| C32 | C33 | 1.388265 |
| C33 | C34 | 1.428615 |
| C33 | H41 | 1.102616 |
| C34 | C35 | 1.444337 |
| C34 | C39 | 1.418613 |
| C35 | C36 | 1.422846 |
| C36 | C37 | 1.388685 |
| C36 | H44 | 1.101520 |
| C37 | H45 | 1.098254 |
| C37 | C38 | 1.426611 |
| C38 | O86 | 1.364645 |
| C38 | C39 | 1.395453 |
| C39 | H43 | 1.100178 |
| P46 | C73 | 1.938869 |
| P46 | C47 | 1.947245 |
| P46 | C60 | 1.948915 |
| C47 | C56 | 1.538818 |
| C47 | C48 | 1.541468 |
| C47 | C52 | 1.544401 |
| C48 | H49 | 1.108976 |
| C48 | H50 | 1.110556 |
| C48 | H51 | 1.105524 |
| C52 | H53 | 1.107386 |
| C52 | H54 | 1.111267 |
| C52 | H55 | 1.103480 |
| C56 | H58 | 1.104250 |
| C56 | H57 | 1.111807 |
| C56 | H59 | 1.106489 |
| C60 | C69 | 1.542094 |
| C60 | C65 | 1.539051 |
| C60 | C61 | 1.545284 |
| C61 | H63 | 1.103289 |
| C61 | H62 | 1.102385 |
| C61 | H64 | 1.111793 |
| C65 | H66 | 1.106121 |
| C65 | H67 | 1.111924 |
| C65 | H68 | 1.105316 |
| C69 | H71 | 1.111546 |
| C69 | H70 | 1.104453 |
| C69 | H72 | 1.105568 |
| C73 | C82 | 1.537678 |
| C73 | C74 | 1.542319 |
| C73 | C78 | 1.545367 |
| C74 | H75 | 1.110346 |
| C74 | H77 | 1.111385 |
| C74 | H76 | 1.106293 |
| C78 | H81 | 1.111677 |
| C78 | H79 | 1.109358 |
| C78 | H80 | 1.102938 |
| C82 | H83 | 1.105796 |
| C82 | H85 | 1.111742 |
| C82 | H84 | 1.106518 |
| O86 | C87 | 1.413290 |
| C87 | H88 | 1.113623 |
| C87 | H89 | 1.113793 |
| C87 | H90 | 1.106105 |
Solvation input
| CPCM Dielectric | -0.01557113Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2076.43058291 | Eh |
| Nuclear Repulsion | 5445.24635539 | Eh |
| Electronic Energy | -7521.67693830 | Eh |
| One Electron Energy | -13740.39580298 | Eh |
| Two Electron Energy | 6218.71886468 | Eh |
| Potential Energy | -4066.48750439 | Eh |
| Kinetic Energy | 1990.05692148 | Eh |
| Virial Ratio | 2.04340261 | |
| MP2 Energy | -2079.77549584 | Eh |
| Dispersion correction | -0.075689797 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.42873 | 0.66350 | 0.23477 |
| y | -74.87206 | 72.09901 | -2.77305 |
| z | -8.94834 | 9.33209 | 0.38376 |
| μ [Debye] | 7.14070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2076.43058291 | Eh |
| CPCM Dielectric | -0.01557113 | Eh |
| Nuclear Repulsion | 5445.24635539 | Eh |
| MP2 Energy | -2079.77549584 | Eh |
| Dispersion correction | -0.075689797 | Eh |
Report data
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