GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn05-c2/3t-tbujohnphos-6cn05-c2-orcasp 3t_tbujohnphos_6cn05_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5370 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 1.977220 |
| Pd1 | O2 | 2.130826 |
| Pd1 | O7 | 2.179378 |
| Pd1 | P27 | 2.285891 |
| O2 | H3 | 0.977113 |
| O2 | B4 | 1.557324 |
| B4 | O6 | 1.440872 |
| B4 | O7 | 1.526927 |
| B4 | O5 | 1.430985 |
| O5 | H26 | 0.971720 |
| O6 | H25 | 0.972232 |
| O7 | H8 | 0.981183 |
| C9 | C10 | 1.393974 |
| C9 | C11 | 1.433727 |
| C10 | C14 | 1.425039 |
| C10 | H21 | 1.100029 |
| C11 | H19 | 1.100216 |
| C11 | C12 | 1.387362 |
| C12 | C13 | 1.426162 |
| C12 | H20 | 1.101693 |
| C13 | C18 | 1.419250 |
| C13 | C14 | 1.442931 |
| C14 | C15 | 1.427838 |
| C15 | H23 | 1.101227 |
| C15 | C16 | 1.382440 |
| C16 | H24 | 1.099193 |
| C16 | C17 | 1.432885 |
| C17 | C18 | 1.398835 |
| C17 | C75 | 1.433101 |
| C18 | H22 | 1.100193 |
| P27 | C49 | 1.942542 |
| P27 | C28 | 1.868017 |
| P27 | C62 | 1.927476 |
| C28 | C47 | 1.416108 |
| C28 | C29 | 1.427909 |
| C29 | C30 | 1.417656 |
| C29 | C36 | 1.490628 |
| C30 | H31 | 1.100104 |
| C30 | C32 | 1.396826 |
| C32 | H33 | 1.100398 |
| C32 | C34 | 1.400850 |
| C34 | C47 | 1.398741 |
| C34 | H35 | 1.100222 |
| C36 | C45 | 1.416226 |
| C36 | C37 | 1.411287 |
| C37 | C39 | 1.404833 |
| C37 | H38 | 1.097033 |
| C39 | C41 | 1.400817 |
| C39 | H40 | 1.100174 |
| C41 | C43 | 1.402853 |
| C41 | H42 | 1.099575 |
| C43 | C45 | 1.403214 |
| C43 | H44 | 1.099154 |
| C45 | H46 | 1.101440 |
| C47 | H48 | 1.095310 |
| C49 | C54 | 1.537969 |
| C49 | C58 | 1.543798 |
| C49 | C50 | 1.540370 |
| C50 | H51 | 1.106788 |
| C50 | H53 | 1.108472 |
| C50 | H52 | 1.110774 |
| C54 | H55 | 1.106176 |
| C54 | H56 | 1.110632 |
| C54 | H57 | 1.106553 |
| C58 | H59 | 1.110784 |
| C58 | H61 | 1.107307 |
| C58 | H60 | 1.109608 |
| C62 | C63 | 1.538478 |
| C62 | C67 | 1.538626 |
| C62 | C71 | 1.538906 |
| C63 | H65 | 1.104013 |
| C63 | H66 | 1.110382 |
| C63 | H64 | 1.108829 |
| C67 | H68 | 1.104495 |
| C67 | H70 | 1.107169 |
| C67 | H69 | 1.110351 |
| C71 | H72 | 1.105941 |
| C71 | H74 | 1.110647 |
| C71 | H73 | 1.104232 |
| C75 | N76 | 1.174889 |
Solvation input
| CPCM Dielectric | -0.02182481Eh |
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 | -2048.08511463 | Eh |
| Nuclear Repulsion | 5261.55220393 | Eh |
| Electronic Energy | -7309.63731856 | Eh |
| One Electron Energy | -13328.68932327 | Eh |
| Two Electron Energy | 6019.05200471 | Eh |
| Potential Energy | -4009.78502385 | Eh |
| Kinetic Energy | 1961.69990922 | Eh |
| Virial Ratio | 2.04403589 | |
| MP2 Energy | -2051.32641842 | Eh |
| Dispersion correction | -0.077292208 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.18392 | -4.12958 | 4.05434 |
| y | -70.31711 | 68.71410 | -1.60301 |
| z | 34.44201 | -34.19839 | 0.24363 |
| μ [Debye] | 11.09886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.08511463 | Eh |
| CPCM Dielectric | -0.02182481 | Eh |
| Nuclear Repulsion | 5261.55220393 | Eh |
| MP2 Energy | -2051.32641842 | Eh |
| Dispersion correction | -0.077292208 | Eh |
Report data
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