GENERAL INFO
| Title: | /3v-tbudavephos/3v-tbudavephos-20-ts-t3-t4/3v-tbudavephos-20-ts-t3-t4-orcasp 3v-tbudavephos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3670 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H42NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.997255 |
| Pd1 | H5 | 1.929958 |
| Pd1 | O4 | 2.135748 |
| Pd1 | C7 | 2.201928 |
| Pd1 | P24 | 2.336161 |
| O2 | H3 | 0.977798 |
| O4 | H5 | 1.312786 |
| O4 | H6 | 0.982098 |
| H5 | C7 | 1.358597 |
| C7 | C9 | 1.433599 |
| C7 | C8 | 1.400494 |
| C8 | H19 | 1.103068 |
| C8 | C12 | 1.424554 |
| C9 | H17 | 1.099770 |
| C9 | C10 | 1.385099 |
| C10 | H18 | 1.102016 |
| C10 | C11 | 1.428127 |
| C11 | C16 | 1.424958 |
| C11 | C12 | 1.444449 |
| C12 | C13 | 1.426800 |
| C13 | C14 | 1.386557 |
| C13 | H22 | 1.101441 |
| C14 | C15 | 1.421845 |
| C14 | H23 | 1.100574 |
| C15 | H20 | 1.100766 |
| C15 | C16 | 1.387832 |
| C16 | H21 | 1.101401 |
| P24 | C38 | 1.922718 |
| P24 | C25 | 1.936729 |
| P24 | C51 | 1.865622 |
| C25 | C30 | 1.539960 |
| C25 | C34 | 1.537112 |
| C25 | C26 | 1.544033 |
| C26 | H28 | 1.105935 |
| C26 | H29 | 1.108373 |
| C26 | H27 | 1.111117 |
| C30 | H32 | 1.111038 |
| C30 | H33 | 1.107636 |
| C30 | H31 | 1.109395 |
| C34 | H36 | 1.111147 |
| C34 | H35 | 1.106127 |
| C34 | H37 | 1.106502 |
| C38 | C47 | 1.541421 |
| C38 | C43 | 1.537343 |
| C38 | C39 | 1.540687 |
| C39 | H41 | 1.111135 |
| C39 | H40 | 1.107851 |
| C39 | H42 | 1.109255 |
| C43 | H44 | 1.111129 |
| C43 | H45 | 1.106554 |
| C43 | H46 | 1.105454 |
| C47 | H50 | 1.109682 |
| C47 | H48 | 1.111067 |
| C47 | H49 | 1.108015 |
| C51 | C52 | 1.426712 |
| C51 | C78 | 1.417444 |
| C52 | C72 | 1.417795 |
| C52 | C53 | 1.491582 |
| C53 | C62 | 1.436484 |
| C53 | C54 | 1.407761 |
| C54 | H61 | 1.096227 |
| C54 | C55 | 1.403781 |
| C55 | C57 | 1.399511 |
| C55 | H56 | 1.099138 |
| C57 | H58 | 1.101054 |
| C57 | C59 | 1.401873 |
| C59 | H60 | 1.097802 |
| C59 | C62 | 1.419755 |
| C62 | N63 | 1.407281 |
| N63 | C64 | 1.447596 |
| N63 | C68 | 1.456677 |
| C64 | H65 | 1.107398 |
| C64 | H66 | 1.109335 |
| C64 | H67 | 1.119750 |
| C68 | H71 | 1.110310 |
| C68 | H70 | 1.100907 |
| C68 | H69 | 1.116911 |
| C72 | H73 | 1.099044 |
| C72 | C74 | 1.395606 |
| C74 | H75 | 1.100634 |
| C74 | C76 | 1.402972 |
| C76 | H77 | 1.100431 |
| C76 | C78 | 1.397980 |
| C78 | H79 | 1.095337 |
Solvation input
| CPCM Dielectric | -0.01567838Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1913.87894414 | Eh |
| Nuclear Repulsion | 4963.85180497 | Eh |
| Electronic Energy | -6877.73074911 | Eh |
| One Electron Energy | -12550.61684007 | Eh |
| Two Electron Energy | 5672.88609096 | Eh |
| Potential Energy | -3741.65612716 | Eh |
| Kinetic Energy | 1827.77718302 | Eh |
| Virial Ratio | 2.04710736 | |
| MP2 Energy | -1916.98304464 | Eh |
| Dispersion correction | -0.076522489 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.28163 | -55.82797 | 1.45366 |
| y | 2.67527 | -2.59173 | 0.08355 |
| z | -11.52859 | 10.91727 | -0.61133 |
| μ [Debye] | 4.01398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1913.87894414 | Eh |
| CPCM Dielectric | -0.01567838 | Eh |
| Nuclear Repulsion | 4963.85180497 | Eh |
| MP2 Energy | -1916.98304464 | Eh |
| Dispersion correction | -0.076522489 | Eh |
Report data
This HTML file
