GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-13-t1/3l-phdavephos-13-t1-orcasp 3l-phdavephos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4344 |
| 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 | C9 | 2.305753 |
| Pd1 | O2 | 1.988043 |
| Pd1 | O4 | 2.088040 |
| Pd1 | C10 | 2.354818 |
| Pd1 | P28 | 2.300903 |
| O2 | H3 | 0.978863 |
| O4 | B7 | 1.571880 |
| O4 | H6 | 0.983088 |
| O5 | B7 | 1.453063 |
| O5 | H26 | 0.972005 |
| B7 | C9 | 1.648190 |
| B7 | O8 | 1.442115 |
| O8 | H27 | 0.973685 |
| C9 | C10 | 1.418384 |
| C9 | C11 | 1.442056 |
| C10 | H21 | 1.102826 |
| C10 | C14 | 1.440737 |
| C11 | C12 | 1.379297 |
| C11 | H19 | 1.100337 |
| C12 | C13 | 1.436837 |
| C12 | H20 | 1.102064 |
| C13 | C18 | 1.423374 |
| C13 | C14 | 1.439639 |
| C14 | C15 | 1.420475 |
| C15 | C16 | 1.390801 |
| C15 | H24 | 1.100759 |
| C16 | H25 | 1.100582 |
| C16 | C17 | 1.417789 |
| C17 | C18 | 1.390334 |
| C17 | H22 | 1.100562 |
| C18 | H23 | 1.101343 |
| P28 | C51 | 1.850190 |
| P28 | C29 | 1.834985 |
| P28 | C40 | 1.851241 |
| C29 | C30 | 1.412058 |
| C29 | C38 | 1.410280 |
| C30 | C32 | 1.403043 |
| C30 | H31 | 1.102435 |
| C32 | C34 | 1.404292 |
| C32 | H33 | 1.100863 |
| C34 | H35 | 1.100795 |
| C34 | C36 | 1.404473 |
| C36 | H37 | 1.100908 |
| C36 | C38 | 1.403586 |
| C38 | H39 | 1.099433 |
| C40 | C41 | 1.412032 |
| C40 | C49 | 1.411476 |
| C41 | C43 | 1.401751 |
| C41 | H42 | 1.100108 |
| C43 | C45 | 1.404177 |
| C43 | H44 | 1.100684 |
| C45 | C47 | 1.403167 |
| C45 | H46 | 1.100893 |
| C47 | C49 | 1.403968 |
| C47 | H48 | 1.100819 |
| C49 | H50 | 1.099620 |
| C51 | C52 | 1.411457 |
| C51 | C60 | 1.426126 |
| C52 | H59 | 1.100111 |
| C52 | C53 | 1.401215 |
| C53 | C55 | 1.401316 |
| C53 | H54 | 1.100238 |
| C55 | C57 | 1.399900 |
| C55 | H56 | 1.100541 |
| C57 | H58 | 1.100545 |
| C57 | C60 | 1.414935 |
| C60 | C61 | 1.490717 |
| C61 | C62 | 1.412709 |
| C61 | C70 | 1.428673 |
| C62 | C64 | 1.402945 |
| C62 | H63 | 1.101449 |
| C64 | H65 | 1.098794 |
| C64 | C66 | 1.402182 |
| C66 | H67 | 1.101074 |
| C66 | C68 | 1.399985 |
| C68 | C70 | 1.417396 |
| C68 | H69 | 1.097106 |
| C70 | N71 | 1.407569 |
| N71 | C76 | 1.455271 |
| N71 | C72 | 1.458386 |
| C72 | H75 | 1.117830 |
| C72 | H73 | 1.104941 |
| C72 | H74 | 1.107750 |
| C76 | H79 | 1.109909 |
| C76 | H78 | 1.118509 |
| C76 | H77 | 1.107199 |
Solvation input
| CPCM Dielectric | -0.01791721Eh |
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 | -2236.83295380 | Eh |
| Nuclear Repulsion | 6317.54310442 | Eh |
| Electronic Energy | -8554.37605822 | Eh |
| One Electron Energy | -15696.13295642 | Eh |
| Two Electron Energy | 7141.75689819 | Eh |
| Potential Energy | -4386.51702862 | Eh |
| Kinetic Energy | 2149.68407482 | Eh |
| Virial Ratio | 2.04054032 | |
| MP2 Energy | -2240.37987159 | Eh |
| Dispersion correction | -0.086135897 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.97795 | 61.48859 | -1.48936 |
| y | -0.58958 | 0.63803 | 0.04845 |
| z | 30.00973 | -28.91824 | 1.09150 |
| μ [Debye] | 4.69504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2236.8329538 | Eh |
| CPCM Dielectric | -0.01791721 | Eh |
| Nuclear Repulsion | 6317.54310442 | Eh |
| MP2 Energy | -2240.37987159 | Eh |
| Dispersion correction | -0.086135897 | Eh |
Report data
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