GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-24-t5 3m-tbudavephos-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/901 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 2.010308 |
| Pd1 | C10 | 2.013089 |
| Pd1 | O2 | 2.219834 |
| Pd1 | P31 | 2.467265 |
| O2 | C75 | 1.434948 |
| O2 | B4 | 1.412999 |
| H3 | N70 | 1.045011 |
| B4 | O6 | 1.366032 |
| B4 | O5 | 1.374097 |
| O5 | H30 | 0.992378 |
| O6 | H29 | 0.972263 |
| O7 | H9 | 0.979497 |
| O7 | H8 | 0.976505 |
| C10 | C11 | 1.395860 |
| C10 | C12 | 1.430885 |
| C11 | H22 | 1.103817 |
| C11 | C15 | 1.431152 |
| C12 | H20 | 1.099995 |
| C12 | C13 | 1.390396 |
| C13 | H21 | 1.102414 |
| C13 | C14 | 1.427381 |
| C14 | C15 | 1.442646 |
| C14 | C19 | 1.424964 |
| C15 | C16 | 1.426095 |
| C16 | H25 | 1.101549 |
| C16 | C17 | 1.387411 |
| C17 | H26 | 1.100720 |
| C17 | C18 | 1.421309 |
| C18 | C19 | 1.387424 |
| C18 | H23 | 1.100491 |
| C19 | H24 | 1.101439 |
| O27 | H28 | 0.979332 |
| P31 | C45 | 1.923996 |
| P31 | C58 | 1.854089 |
| P31 | C32 | 1.949634 |
| C32 | C41 | 1.541782 |
| C32 | C33 | 1.538457 |
| C32 | C37 | 1.544823 |
| C33 | H34 | 1.111092 |
| C33 | H35 | 1.106615 |
| C33 | H36 | 1.105952 |
| C37 | H40 | 1.107128 |
| C37 | H39 | 1.108002 |
| C37 | H38 | 1.111005 |
| C41 | H43 | 1.106668 |
| C41 | H44 | 1.111497 |
| C41 | H42 | 1.105745 |
| C45 | C46 | 1.539270 |
| C45 | C50 | 1.536768 |
| C45 | C54 | 1.537014 |
| C46 | H48 | 1.106477 |
| C46 | H47 | 1.106272 |
| C46 | H49 | 1.110476 |
| C50 | H53 | 1.107424 |
| C50 | H52 | 1.111436 |
| C50 | H51 | 1.103467 |
| C54 | H55 | 1.102723 |
| C54 | H57 | 1.110758 |
| C54 | H56 | 1.105372 |
| C58 | C85 | 1.417194 |
| C58 | C59 | 1.424352 |
| C59 | C79 | 1.416560 |
| C59 | C60 | 1.503438 |
| C60 | C61 | 1.406740 |
| C60 | C69 | 1.436507 |
| C61 | H68 | 1.098856 |
| C61 | C62 | 1.404900 |
| C62 | C64 | 1.402929 |
| C62 | H63 | 1.099734 |
| C64 | C66 | 1.400215 |
| C64 | H65 | 1.101386 |
| C66 | H67 | 1.097987 |
| C66 | C69 | 1.421122 |
| C69 | N70 | 1.378965 |
| N70 | C71 | 1.446225 |
| C71 | H72 | 1.107174 |
| C71 | H73 | 1.117812 |
| C71 | H74 | 1.110529 |
| C75 | H77 | 1.104431 |
| C75 | H78 | 1.107425 |
| C75 | H76 | 1.108126 |
| C79 | C81 | 1.397253 |
| C79 | H80 | 1.100131 |
| C81 | C83 | 1.402944 |
| C81 | H82 | 1.100676 |
| C83 | H84 | 1.100472 |
| C83 | C85 | 1.398009 |
| C85 | H86 | 1.097236 |
Solvation input
| CPCM Dielectric | -0.01710813Eh |
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 | -2165.83183888 | Eh |
| Nuclear Repulsion | 6021.43049128 | Eh |
| Electronic Energy | -8187.26233016 | Eh |
| One Electron Energy | -15010.02843146 | Eh |
| Two Electron Energy | 6822.76610130 | Eh |
| Potential Energy | -4244.91125735 | Eh |
| Kinetic Energy | 2079.07941848 | Eh |
| Virial Ratio | 2.04172636 | |
| MP2 Energy | -2169.30567139 | Eh |
| Dispersion correction | -0.084608864 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.79982 | -19.73139 | 1.06842 |
| y | -15.91166 | 16.29823 | 0.38656 |
| z | -18.59588 | 18.35696 | -0.23892 |
| μ [Debye] | 2.95115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.83183888 | Eh |
| CPCM Dielectric | -0.01710813 | Eh |
| Nuclear Repulsion | 6021.43049128 | Eh |
| MP2 Energy | -2169.30567139 | Eh |
| Dispersion correction | -0.084608864 | Eh |
Report data
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