GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-02-ts-rxt-c1/3l-phdavephos-02-ts-rxt-c1-orcasp 3l-phdavephos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4366 |
| 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 | O7 | 2.012187 |
| Pd1 | O2 | 2.159543 |
| Pd1 | P28 | 2.196859 |
| O2 | B5 | 1.566618 |
| O2 | H4 | 0.975230 |
| O3 | B5 | 1.433948 |
| O3 | H27 | 0.971878 |
| B5 | O6 | 1.478786 |
| B5 | C9 | 1.651353 |
| O6 | H26 | 0.975222 |
| O7 | H8 | 0.990028 |
| C9 | C11 | 1.436560 |
| C9 | C10 | 1.405957 |
| C10 | C14 | 1.425145 |
| C10 | H21 | 1.102311 |
| C11 | H19 | 1.099948 |
| C11 | C12 | 1.384197 |
| C12 | H20 | 1.102081 |
| C12 | C13 | 1.427321 |
| C13 | C14 | 1.443456 |
| C13 | C18 | 1.424407 |
| C14 | C15 | 1.426050 |
| C15 | H24 | 1.101290 |
| C15 | C16 | 1.386877 |
| C16 | H25 | 1.100764 |
| C16 | C17 | 1.421227 |
| C17 | H22 | 1.101017 |
| C17 | C18 | 1.388242 |
| C18 | H23 | 1.101722 |
| P28 | C29 | 1.830898 |
| P28 | C51 | 1.852779 |
| P28 | C40 | 1.831492 |
| C29 | C30 | 1.415408 |
| C29 | C38 | 1.407006 |
| C30 | H31 | 1.102917 |
| C30 | C32 | 1.399535 |
| C32 | H33 | 1.100613 |
| C32 | C34 | 1.405887 |
| C34 | H35 | 1.100191 |
| C34 | C36 | 1.401158 |
| C36 | C38 | 1.404238 |
| C36 | H37 | 1.099816 |
| C38 | H39 | 1.099061 |
| C40 | C41 | 1.411565 |
| C40 | C49 | 1.407327 |
| C41 | C43 | 1.401713 |
| C41 | H42 | 1.101135 |
| C43 | C45 | 1.406087 |
| C43 | H44 | 1.100739 |
| C45 | H46 | 1.100910 |
| C45 | C47 | 1.402940 |
| C47 | C49 | 1.403723 |
| C47 | H48 | 1.100561 |
| C49 | H50 | 1.102470 |
| C51 | C52 | 1.410342 |
| C51 | C60 | 1.423131 |
| C52 | C53 | 1.401585 |
| C52 | H59 | 1.098636 |
| C53 | H54 | 1.100342 |
| C53 | C55 | 1.401242 |
| C55 | C57 | 1.401518 |
| C55 | H56 | 1.100491 |
| C57 | H58 | 1.101116 |
| C57 | C60 | 1.411311 |
| C60 | C61 | 1.495420 |
| C61 | C62 | 1.408745 |
| C61 | C70 | 1.426822 |
| C62 | C64 | 1.400191 |
| C62 | H63 | 1.100185 |
| C64 | C66 | 1.400744 |
| C64 | H65 | 1.099427 |
| C66 | C68 | 1.400537 |
| C66 | H67 | 1.100772 |
| C68 | H69 | 1.097449 |
| C68 | C70 | 1.414230 |
| C70 | N71 | 1.423236 |
| N71 | C72 | 1.464230 |
| N71 | C76 | 1.457110 |
| C72 | H73 | 1.108582 |
| C72 | H74 | 1.117448 |
| C72 | H75 | 1.103185 |
| C76 | H78 | 1.106782 |
| C76 | H79 | 1.107459 |
| C76 | H77 | 1.117771 |
Solvation input
| CPCM Dielectric | -0.02164787Eh |
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 | -2236.80969611 | Eh |
| Nuclear Repulsion | 6335.80841907 | Eh |
| Electronic Energy | -8572.61811518 | Eh |
| One Electron Energy | -15732.79244028 | Eh |
| Two Electron Energy | 7160.17432510 | Eh |
| Potential Energy | -4386.55872240 | Eh |
| Kinetic Energy | 2149.74902629 | Eh |
| Virial Ratio | 2.04049806 | |
| MP2 Energy | -2240.35935344 | Eh |
| Dispersion correction | -0.087821211 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.33677 | -44.31347 | 2.02330 |
| y | -66.63705 | 64.67533 | -1.96172 |
| z | 56.88147 | -56.45750 | 0.42397 |
| μ [Debye] | 7.24382 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2236.80969611 | Eh |
| CPCM Dielectric | -0.02164787 | Eh |
| Nuclear Repulsion | 6335.80841907 | Eh |
| MP2 Energy | -2240.35935344 | Eh |
| Dispersion correction | -0.087821211 | Eh |
Report data
This HTML file
