GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome18-t3-boh3/3h-ptbu3-6ome18-t3-boh3-orcasp 3h_ptbu3_6ome18_t3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5568 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H42BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.218546 |
| Pd1 | C12 | 2.015926 |
| Pd1 | O2 | 2.014097 |
| Pd1 | P30 | 2.469979 |
| O2 | H3 | 0.979070 |
| O4 | H6 | 0.987216 |
| O4 | H5 | 0.980141 |
| O7 | H8 | 1.008650 |
| O7 | B9 | 1.366533 |
| B9 | O11 | 1.381321 |
| B9 | O10 | 1.394099 |
| O10 | H28 | 0.992751 |
| O11 | H29 | 0.973032 |
| C12 | C14 | 1.428023 |
| C12 | C13 | 1.397210 |
| C13 | C17 | 1.427763 |
| C13 | H24 | 1.103993 |
| C14 | C15 | 1.390163 |
| C14 | H22 | 1.102229 |
| C15 | H23 | 1.102218 |
| C15 | C16 | 1.426148 |
| C16 | C21 | 1.426855 |
| C16 | C17 | 1.440605 |
| C17 | C18 | 1.428066 |
| C18 | C19 | 1.380942 |
| C18 | H26 | 1.101198 |
| C19 | H27 | 1.099725 |
| C19 | C20 | 1.428970 |
| C20 | O70 | 1.361640 |
| C20 | C21 | 1.393498 |
| C21 | H25 | 1.098543 |
| P30 | C57 | 1.945336 |
| P30 | C44 | 1.944151 |
| P30 | C31 | 1.935513 |
| C31 | C40 | 1.538995 |
| C31 | C36 | 1.542539 |
| C31 | C32 | 1.545211 |
| C32 | H35 | 1.102496 |
| C32 | H33 | 1.110859 |
| C32 | H34 | 1.101916 |
| C36 | H38 | 1.108060 |
| C36 | H37 | 1.110655 |
| C36 | H39 | 1.106014 |
| C40 | H41 | 1.104738 |
| C40 | H42 | 1.111184 |
| C40 | H43 | 1.106347 |
| C44 | C45 | 1.541835 |
| C44 | C53 | 1.539412 |
| C44 | C49 | 1.545444 |
| C45 | H48 | 1.110901 |
| C45 | H46 | 1.107483 |
| C45 | H47 | 1.104548 |
| C49 | H51 | 1.105069 |
| C49 | H50 | 1.110420 |
| C49 | H52 | 1.111395 |
| C53 | H55 | 1.105665 |
| C53 | H54 | 1.105194 |
| C53 | H56 | 1.111363 |
| C57 | C58 | 1.546732 |
| C57 | C66 | 1.537526 |
| C57 | C62 | 1.542470 |
| C58 | H61 | 1.111183 |
| C58 | H60 | 1.102825 |
| C58 | H59 | 1.110634 |
| C62 | H64 | 1.110829 |
| C62 | H63 | 1.105619 |
| C62 | H65 | 1.106508 |
| C66 | H68 | 1.105588 |
| C66 | H69 | 1.111479 |
| C66 | H67 | 1.105790 |
| O70 | C71 | 1.413784 |
| C71 | H72 | 1.113654 |
| C71 | H73 | 1.113561 |
| C71 | H74 | 1.105785 |
Solvation input
| CPCM Dielectric | -0.01759423Eh |
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 | -1842.57539107 | Eh |
| Nuclear Repulsion | 4142.57611769 | Eh |
| Electronic Energy | -5985.15150877 | Eh |
| One Electron Energy | -10824.09706585 | Eh |
| Two Electron Energy | 4838.94555709 | Eh |
| Potential Energy | -3599.81828158 | Eh |
| Kinetic Energy | 1757.24289051 | Eh |
| Virial Ratio | 2.04856045 | |
| MP2 Energy | -1845.45333638 | Eh |
| Dispersion correction | -0.063138898 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.74996 | -11.13282 | 1.61715 |
| y | -11.94276 | 14.63326 | 2.69051 |
| z | -16.04066 | 15.76647 | -0.27418 |
| μ [Debye] | 8.00936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.57539107 | Eh |
| CPCM Dielectric | -0.01759423 | Eh |
| Nuclear Repulsion | 4142.57611769 | Eh |
| MP2 Energy | -1845.45333638 | Eh |
| Dispersion correction | -0.063138898 | Eh |
Report data
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