GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee19-et3-bpinoh/3h-ptbu3-6omee19-et3-bpinoh-orcasp 3h_ptbu3_6omee19_et3_bpinoh |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5530 |
| 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 | 2.013646 |
| Pd1 | P46 | 2.461727 |
| Pd1 | O4 | 2.224528 |
| Pd1 | C30 | 2.015077 |
| O2 | H3 | 0.978297 |
| O4 | H5 | 0.983641 |
| O4 | H6 | 1.008834 |
| O7 | H8 | 1.024590 |
| O7 | B9 | 1.337956 |
| B9 | O25 | 1.389113 |
| B9 | O15 | 1.426501 |
| H10 | C11 | 1.107089 |
| C11 | C17 | 1.532402 |
| C11 | H12 | 1.107311 |
| C11 | H13 | 1.107746 |
| H14 | C16 | 1.105356 |
| O15 | C17 | 1.462948 |
| C16 | C17 | 1.525982 |
| C16 | H18 | 1.108412 |
| C16 | H20 | 1.108197 |
| C17 | C23 | 1.576904 |
| H19 | C22 | 1.108602 |
| H21 | C22 | 1.107518 |
| C22 | H27 | 1.105321 |
| C22 | C23 | 1.526333 |
| C23 | C26 | 1.535427 |
| C23 | O25 | 1.442324 |
| H24 | C26 | 1.108050 |
| C26 | H28 | 1.107139 |
| C26 | H29 | 1.107677 |
| C30 | C32 | 1.434732 |
| C30 | C31 | 1.392344 |
| C31 | H42 | 1.102135 |
| C31 | C35 | 1.427711 |
| C32 | C33 | 1.390187 |
| C32 | H40 | 1.104225 |
| C33 | H41 | 1.102016 |
| C33 | C34 | 1.427548 |
| C34 | C39 | 1.419085 |
| C34 | C35 | 1.444071 |
| C35 | C36 | 1.423185 |
| C36 | H44 | 1.101594 |
| C36 | C37 | 1.388261 |
| C37 | H45 | 1.098259 |
| C37 | C38 | 1.427182 |
| C38 | O86 | 1.364583 |
| C38 | C39 | 1.395238 |
| C39 | H43 | 1.100119 |
| P46 | C47 | 1.938461 |
| P46 | C60 | 1.940418 |
| P46 | C73 | 1.949679 |
| C47 | C48 | 1.541729 |
| C47 | C56 | 1.538656 |
| C47 | C52 | 1.542524 |
| C48 | H51 | 1.111227 |
| C48 | H50 | 1.108525 |
| C48 | H49 | 1.105364 |
| C52 | H53 | 1.111808 |
| C52 | H55 | 1.105344 |
| C52 | H54 | 1.102344 |
| C56 | H58 | 1.111684 |
| C56 | H57 | 1.105941 |
| C56 | H59 | 1.104841 |
| C60 | C69 | 1.538811 |
| C60 | C61 | 1.542310 |
| C60 | C65 | 1.545484 |
| C61 | H63 | 1.108370 |
| C61 | H62 | 1.110569 |
| C61 | H64 | 1.105926 |
| C65 | H67 | 1.106566 |
| C65 | H66 | 1.102032 |
| C65 | H68 | 1.111622 |
| C69 | H71 | 1.106746 |
| C69 | H72 | 1.104438 |
| C69 | H70 | 1.111476 |
| C73 | C82 | 1.537704 |
| C73 | C74 | 1.542475 |
| C73 | C78 | 1.545947 |
| C74 | H76 | 1.111199 |
| C74 | H77 | 1.106053 |
| C74 | H75 | 1.105676 |
| C78 | H81 | 1.103138 |
| C78 | H80 | 1.110940 |
| C78 | H79 | 1.111374 |
| C82 | H83 | 1.105989 |
| C82 | H84 | 1.105676 |
| C82 | H85 | 1.111677 |
| O86 | C87 | 1.413261 |
| C87 | H90 | 1.106085 |
| C87 | H89 | 1.113635 |
| C87 | H88 | 1.113763 |
Solvation input
| CPCM Dielectric | -0.01665066Eh |
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 | -2076.43713128 | Eh |
| Nuclear Repulsion | 5503.46309560 | Eh |
| Electronic Energy | -7579.90022688 | Eh |
| One Electron Energy | -13856.28472278 | Eh |
| Two Electron Energy | 6276.38449590 | Eh |
| Potential Energy | -4066.48927325 | Eh |
| Kinetic Energy | 1990.05214196 | Eh |
| Virial Ratio | 2.04340840 | |
| MP2 Energy | -2079.78526903 | Eh |
| Dispersion correction | -0.077303364 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.84222 | 20.25760 | 0.41537 |
| y | 75.08874 | -74.31554 | 0.77320 |
| z | -22.64236 | 20.40874 | -2.23363 |
| μ [Debye] | 6.10003 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2076.43713128 | Eh |
| CPCM Dielectric | -0.01665066 | Eh |
| Nuclear Repulsion | 5503.4630956 | Eh |
| MP2 Energy | -2079.78526903 | Eh |
| Dispersion correction | -0.077303364 | Eh |
Report data
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