GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome08-c3-boh3/3e-pcy3-6ome08-c3-boh3-orcasp 3e_pcy3_6ome08_c3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5736 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H48BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P30 | 2.252298 |
| Pd1 | O7 | 2.159460 |
| Pd1 | O9 | 2.166873 |
| Pd1 | C17 | 1.976486 |
| O2 | H3 | 0.972535 |
| O2 | B4 | 1.461522 |
| B4 | O7 | 1.535484 |
| B4 | O6 | 1.502939 |
| B4 | O5 | 1.443929 |
| O5 | H28 | 0.971231 |
| O6 | H29 | 0.974551 |
| O7 | H8 | 0.972536 |
| O9 | H11 | 1.047490 |
| O9 | H10 | 0.976064 |
| H12 | C14 | 1.101353 |
| H13 | C15 | 1.102169 |
| C14 | C15 | 1.389754 |
| C14 | C17 | 1.429182 |
| C15 | C18 | 1.425709 |
| H16 | C19 | 1.098656 |
| C17 | C20 | 1.395450 |
| C18 | C21 | 1.440993 |
| C18 | C19 | 1.427283 |
| C19 | C22 | 1.393260 |
| C20 | C21 | 1.427026 |
| C20 | H23 | 1.102073 |
| C21 | C24 | 1.428513 |
| C22 | C25 | 1.428602 |
| C22 | O82 | 1.363394 |
| C24 | C25 | 1.381488 |
| C24 | H26 | 1.101516 |
| C25 | H27 | 1.099764 |
| P30 | C48 | 1.872737 |
| P30 | C31 | 1.868141 |
| P30 | C65 | 1.872921 |
| C31 | C45 | 1.538095 |
| C31 | H44 | 1.114515 |
| C31 | C32 | 1.541134 |
| C32 | H43 | 1.109859 |
| C32 | C33 | 1.534646 |
| C32 | H42 | 1.110731 |
| C33 | H35 | 1.113470 |
| C33 | H34 | 1.109960 |
| C33 | C36 | 1.534572 |
| C36 | H37 | 1.110090 |
| C36 | C39 | 1.534130 |
| C36 | H38 | 1.113635 |
| C39 | H40 | 1.113392 |
| C39 | C45 | 1.536592 |
| C39 | H41 | 1.110264 |
| C45 | H46 | 1.111532 |
| C45 | H47 | 1.109944 |
| C48 | C49 | 1.539639 |
| C48 | H64 | 1.112144 |
| C48 | C61 | 1.539163 |
| C49 | C52 | 1.533907 |
| C49 | H51 | 1.107311 |
| C49 | H50 | 1.112388 |
| C52 | C54 | 1.533523 |
| C52 | H53 | 1.110253 |
| C52 | H60 | 1.112652 |
| C54 | C57 | 1.533810 |
| C54 | H56 | 1.110177 |
| C54 | H55 | 1.113855 |
| C57 | C61 | 1.538345 |
| C57 | H58 | 1.110381 |
| C57 | H59 | 1.113087 |
| C61 | H63 | 1.108473 |
| C61 | H62 | 1.111477 |
| C65 | C66 | 1.539569 |
| C65 | H78 | 1.113378 |
| C65 | C79 | 1.542784 |
| C66 | H68 | 1.107395 |
| C66 | H67 | 1.109964 |
| C66 | C69 | 1.535773 |
| C69 | H70 | 1.110330 |
| C69 | H71 | 1.114319 |
| C69 | C72 | 1.532660 |
| C72 | H73 | 1.111439 |
| C72 | C74 | 1.532745 |
| C72 | H77 | 1.110275 |
| C74 | H75 | 1.114361 |
| C74 | H76 | 1.110403 |
| C74 | C79 | 1.534129 |
| C79 | H80 | 1.112028 |
| C79 | H81 | 1.110862 |
| O82 | C83 | 1.413046 |
| C83 | H85 | 1.105951 |
| C83 | H84 | 1.113791 |
| C83 | H86 | 1.113892 |
Solvation input
| CPCM Dielectric | -0.01472311Eh |
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 | -2074.18642806 | Eh |
| Nuclear Repulsion | 5388.17667715 | Eh |
| Electronic Energy | -7462.36310521 | Eh |
| One Electron Energy | -13624.02148156 | Eh |
| Two Electron Energy | 6161.65837636 | Eh |
| Potential Energy | -4062.12571416 | Eh |
| Kinetic Energy | 1987.93928610 | Eh |
| Virial Ratio | 2.04338520 | |
| MP2 Energy | -2077.49471512 | Eh |
| Dispersion correction | -0.074402994 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.12522 | -14.75214 | -0.62692 |
| y | 67.20057 | -66.50542 | 0.69515 |
| z | -117.27059 | 115.15217 | -2.11843 |
| μ [Debye] | 5.88688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2074.18642806 | Eh |
| CPCM Dielectric | -0.01472311 | Eh |
| Nuclear Repulsion | 5388.17667715 | Eh |
| MP2 Energy | -2077.49471512 | Eh |
| Dispersion correction | -0.074402994 | Eh |
Report data
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