GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-01-rxt/3l-phdavephos-01-rxt-orcasp 3l-phdavephos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4368 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H35BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.138536 |
| Pd1 | O8 | 2.096709 |
| Pd1 | O2 | 1.994655 |
| Pd1 | P28 | 2.236161 |
| O2 | H3 | 0.979179 |
| O4 | B7 | 1.555718 |
| O4 | H6 | 0.979159 |
| O5 | H26 | 0.971335 |
| O5 | B7 | 1.428100 |
| B7 | C9 | 1.610812 |
| B7 | O8 | 1.556278 |
| O8 | H27 | 0.984794 |
| C9 | C10 | 1.393457 |
| C9 | C11 | 1.430518 |
| C10 | C14 | 1.424814 |
| C10 | H21 | 1.102512 |
| C11 | H19 | 1.103322 |
| C11 | C12 | 1.387199 |
| C12 | H20 | 1.102288 |
| C12 | C13 | 1.425944 |
| C13 | C14 | 1.442768 |
| C13 | C18 | 1.425968 |
| C14 | C15 | 1.425933 |
| C15 | H24 | 1.101447 |
| C15 | C16 | 1.386890 |
| C16 | C17 | 1.422309 |
| C16 | H25 | 1.100841 |
| C17 | H22 | 1.100986 |
| C17 | C18 | 1.387756 |
| C18 | H23 | 1.101893 |
| P28 | C51 | 1.849536 |
| P28 | C40 | 1.833446 |
| P28 | C29 | 1.844553 |
| C29 | C30 | 1.413484 |
| C29 | C38 | 1.408963 |
| C30 | H31 | 1.100489 |
| C30 | C32 | 1.399764 |
| C32 | H33 | 1.099377 |
| C32 | C34 | 1.404982 |
| C34 | H35 | 1.100210 |
| C34 | C36 | 1.402411 |
| C36 | H37 | 1.100712 |
| C36 | C38 | 1.404696 |
| C38 | H39 | 1.099684 |
| C40 | C41 | 1.412266 |
| C40 | C49 | 1.410530 |
| C41 | C43 | 1.403597 |
| C41 | H42 | 1.104137 |
| C43 | C45 | 1.403958 |
| C43 | H44 | 1.100876 |
| C45 | C47 | 1.404546 |
| C45 | H46 | 1.100794 |
| C47 | C49 | 1.403144 |
| C47 | H48 | 1.100811 |
| C49 | H50 | 1.099305 |
| C51 | C52 | 1.411975 |
| C51 | C60 | 1.425190 |
| C52 | H59 | 1.100521 |
| C52 | C53 | 1.401172 |
| C53 | H54 | 1.100178 |
| C53 | C55 | 1.401838 |
| C55 | C57 | 1.400089 |
| C55 | H56 | 1.100541 |
| C57 | H58 | 1.100564 |
| C57 | C60 | 1.414531 |
| C60 | C61 | 1.489671 |
| C61 | C62 | 1.412542 |
| C61 | C70 | 1.429554 |
| C62 | C64 | 1.403739 |
| C62 | H63 | 1.101609 |
| C64 | H65 | 1.099033 |
| C64 | C66 | 1.403358 |
| C66 | H67 | 1.101022 |
| C66 | C68 | 1.400135 |
| C68 | C70 | 1.418461 |
| C68 | H69 | 1.096769 |
| C70 | N71 | 1.404925 |
| N71 | C76 | 1.455154 |
| N71 | C72 | 1.457938 |
| C72 | H73 | 1.104144 |
| C72 | H74 | 1.108466 |
| C72 | H75 | 1.117410 |
| C76 | H77 | 1.118220 |
| C76 | H78 | 1.109357 |
| C76 | H79 | 1.107070 |
Solvation input
| CPCM Dielectric | -0.01813836Eh |
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 | -2236.84021124 | Eh |
| Nuclear Repulsion | 6258.99670374 | Eh |
| Electronic Energy | -8495.83691498 | Eh |
| One Electron Energy | -15578.66884569 | Eh |
| Two Electron Energy | 7082.83193071 | Eh |
| Potential Energy | -4386.49087267 | Eh |
| Kinetic Energy | 2149.65066143 | Eh |
| Virial Ratio | 2.04055987 | |
| MP2 Energy | -2240.38198679 | Eh |
| Dispersion correction | -0.086125071 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.40830 | 8.25400 | 1.84571 |
| y | -63.78287 | 62.51311 | -1.26977 |
| z | 70.61282 | -69.27323 | 1.33959 |
| μ [Debye] | 6.63475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2236.84021124 | Eh |
| CPCM Dielectric | -0.01813836 | Eh |
| Nuclear Repulsion | 6258.99670374 | Eh |
| MP2 Energy | -2240.38198679 | Eh |
| Dispersion correction | -0.086125071 | Eh |
Report data
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