GENERAL INFO
| Title: | /3c-phdavephos/3c-phdavephos-18-t3-boh3 3c-phdavephos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1388 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H37BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.173805 |
| Pd1 | C12 | 2.010491 |
| Pd1 | O2 | 2.023134 |
| Pd1 | P31 | 2.393786 |
| O2 | H3 | 0.978175 |
| O4 | H6 | 0.982797 |
| O4 | H5 | 0.992209 |
| O7 | B9 | 1.354313 |
| O7 | H8 | 1.018332 |
| B9 | O11 | 1.389184 |
| B9 | O10 | 1.394202 |
| O10 | H29 | 0.973631 |
| O11 | H30 | 0.973383 |
| C12 | C13 | 1.395560 |
| C12 | C14 | 1.431751 |
| C13 | C17 | 1.429463 |
| C13 | H24 | 1.103808 |
| C14 | H22 | 1.101846 |
| C14 | C15 | 1.388238 |
| C15 | C16 | 1.427032 |
| C15 | H23 | 1.102380 |
| C16 | C17 | 1.442593 |
| C16 | C21 | 1.425511 |
| C17 | C18 | 1.426248 |
| C18 | C19 | 1.387757 |
| C18 | H27 | 1.102274 |
| C19 | H28 | 1.100913 |
| C19 | C20 | 1.421473 |
| C20 | H25 | 1.100632 |
| C20 | C21 | 1.387918 |
| C21 | H26 | 1.101618 |
| P31 | C32 | 1.842045 |
| P31 | C54 | 1.851869 |
| P31 | C43 | 1.839194 |
| C32 | C33 | 1.409623 |
| C32 | C41 | 1.410228 |
| C33 | H34 | 1.100942 |
| C33 | C35 | 1.402936 |
| C35 | C37 | 1.405064 |
| C35 | H36 | 1.100804 |
| C37 | C39 | 1.404133 |
| C37 | H38 | 1.100743 |
| C39 | H40 | 1.100799 |
| C39 | C41 | 1.403766 |
| C41 | H42 | 1.100100 |
| C43 | C44 | 1.409324 |
| C43 | C52 | 1.411922 |
| C44 | H45 | 1.099448 |
| C44 | C46 | 1.402439 |
| C46 | C48 | 1.403280 |
| C46 | H47 | 1.100437 |
| C48 | C50 | 1.403408 |
| C48 | H49 | 1.100772 |
| C50 | H51 | 1.100460 |
| C50 | C52 | 1.401087 |
| C52 | H53 | 1.098447 |
| C54 | C55 | 1.411676 |
| C54 | C63 | 1.423350 |
| C55 | C56 | 1.401181 |
| C55 | H62 | 1.099758 |
| C56 | H57 | 1.100454 |
| C56 | C58 | 1.403340 |
| C58 | C60 | 1.400050 |
| C58 | H59 | 1.100673 |
| C60 | C63 | 1.411928 |
| C60 | H61 | 1.100555 |
| C63 | C64 | 1.493562 |
| C64 | C65 | 1.409140 |
| C64 | C73 | 1.439500 |
| C65 | H66 | 1.099121 |
| C65 | C67 | 1.406502 |
| C67 | C69 | 1.406752 |
| C67 | H68 | 1.099425 |
| C69 | C71 | 1.397158 |
| C69 | H70 | 1.100908 |
| C71 | C73 | 1.427514 |
| C71 | H72 | 1.097160 |
| C73 | N74 | 1.382574 |
| N74 | C79 | 1.458819 |
| N74 | C75 | 1.450802 |
| C75 | H78 | 1.107129 |
| C75 | H76 | 1.116914 |
| C75 | H77 | 1.108100 |
| C79 | H81 | 1.105655 |
| C79 | H80 | 1.109689 |
| C79 | H82 | 1.112092 |
Solvation input
| CPCM Dielectric | -0.02015127Eh |
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 | -2313.12396369 | Eh |
| Nuclear Repulsion | 6418.06123575 | Eh |
| Electronic Energy | -8731.18519944 | Eh |
| One Electron Energy | -16001.66241922 | Eh |
| Two Electron Energy | 7270.47721978 | Eh |
| Potential Energy | -4538.87824478 | Eh |
| Kinetic Energy | 2225.75428110 | Eh |
| Virial Ratio | 2.03925397 | |
| MP2 Energy | -2316.78297396 | Eh |
| Dispersion correction | -0.084970744 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.45155 | -30.22835 | 1.22320 |
| y | 41.30897 | -39.56990 | 1.73907 |
| z | 10.21929 | -8.46996 | 1.74933 |
| μ [Debye] | 6.99837 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.12396369 | Eh |
| CPCM Dielectric | -0.02015127 | Eh |
| Nuclear Repulsion | 6418.06123575 | Eh |
| MP2 Energy | -2316.78297396 | Eh |
| Dispersion correction | -0.084970744 | Eh |
Report data
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