GENERAL INFO
| Title: | /3f-davephos/3f-davephos-10-ts-c3-c4 3f-davephos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1223 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H46NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.018972 |
| Pd1 | P24 | 2.249719 |
| Pd1 | O4 | 2.119549 |
| Pd1 | C7 | 2.205230 |
| Pd1 | H6 | 1.937970 |
| O2 | H3 | 0.979037 |
| O4 | H5 | 0.982452 |
| H6 | C7 | 1.321619 |
| C7 | C9 | 1.432203 |
| C7 | C8 | 1.401224 |
| C8 | C12 | 1.424741 |
| C8 | H19 | 1.102192 |
| C9 | H17 | 1.100849 |
| C9 | C10 | 1.384934 |
| C10 | H18 | 1.101695 |
| C10 | C11 | 1.428797 |
| C11 | C12 | 1.444424 |
| C11 | C16 | 1.424788 |
| C12 | C13 | 1.426867 |
| C13 | H22 | 1.101453 |
| C13 | C14 | 1.386947 |
| C14 | C15 | 1.422006 |
| C14 | H23 | 1.100442 |
| C15 | C16 | 1.388236 |
| C15 | H20 | 1.100653 |
| C16 | H21 | 1.101360 |
| P24 | C59 | 1.852290 |
| P24 | C25 | 1.871938 |
| P24 | C42 | 1.894707 |
| C25 | C26 | 1.541831 |
| C25 | H38 | 1.112949 |
| C25 | C39 | 1.538836 |
| C26 | H37 | 1.112661 |
| C26 | H36 | 1.111371 |
| C26 | C27 | 1.534515 |
| C27 | H28 | 1.110519 |
| C27 | C30 | 1.533444 |
| C27 | H29 | 1.113990 |
| C30 | H31 | 1.110465 |
| C30 | H32 | 1.112725 |
| C30 | C33 | 1.533909 |
| C33 | C39 | 1.534411 |
| C33 | H35 | 1.110305 |
| C33 | H34 | 1.114685 |
| C39 | H41 | 1.109252 |
| C39 | H40 | 1.110870 |
| C42 | H55 | 1.110073 |
| C42 | C43 | 1.540080 |
| C42 | C56 | 1.539922 |
| C43 | H54 | 1.112222 |
| C43 | H53 | 1.107802 |
| C43 | C44 | 1.536665 |
| C44 | H46 | 1.113380 |
| C44 | H45 | 1.110370 |
| C44 | C47 | 1.531838 |
| C47 | H48 | 1.110260 |
| C47 | C50 | 1.531761 |
| C47 | H49 | 1.113609 |
| C50 | H52 | 1.110387 |
| C50 | H51 | 1.110608 |
| C50 | C56 | 1.535220 |
| C56 | H58 | 1.107774 |
| C56 | H57 | 1.111682 |
| C59 | C68 | 1.424176 |
| C59 | C60 | 1.415919 |
| C60 | C61 | 1.398405 |
| C60 | H67 | 1.099732 |
| C61 | H62 | 1.100366 |
| C61 | C63 | 1.403935 |
| C63 | H64 | 1.100701 |
| C63 | C65 | 1.397044 |
| C65 | H66 | 1.099790 |
| C65 | C68 | 1.416407 |
| C68 | C69 | 1.492640 |
| C69 | C70 | 1.406749 |
| C69 | C78 | 1.435363 |
| C70 | C72 | 1.404465 |
| C70 | H71 | 1.098313 |
| C72 | C74 | 1.401794 |
| C72 | H73 | 1.100002 |
| C74 | C76 | 1.400434 |
| C74 | H75 | 1.101321 |
| C76 | H77 | 1.098218 |
| C76 | C78 | 1.420336 |
| C78 | N79 | 1.394724 |
| N79 | C80 | 1.446176 |
| N79 | C84 | 1.458908 |
| C80 | H82 | 1.107943 |
| C80 | H81 | 1.119391 |
| C80 | H83 | 1.109578 |
| C84 | H85 | 1.113094 |
| C84 | H86 | 1.106625 |
| C84 | H87 | 1.112894 |
Solvation input
| CPCM Dielectric | -0.01685213Eh |
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 | -2068.25619759 | Eh |
| Nuclear Repulsion | 5894.28939567 | Eh |
| Electronic Energy | -7962.54559327 | Eh |
| One Electron Energy | -14616.16210181 | Eh |
| Two Electron Energy | 6653.61650854 | Eh |
| Potential Energy | -4049.76512279 | Eh |
| Kinetic Energy | 1981.50892520 | Eh |
| Virial Ratio | 2.04377839 | |
| MP2 Energy | -2071.65200561 | Eh |
| Dispersion correction | -0.085377876 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.61860 | -9.85179 | -0.23320 |
| y | -122.81384 | 120.15788 | -2.65596 |
| z | -14.48249 | 14.79516 | 0.31266 |
| μ [Debye] | 6.82332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2068.25619759 | Eh |
| CPCM Dielectric | -0.01685213 | Eh |
| Nuclear Repulsion | 5894.28939567 | Eh |
| MP2 Energy | -2071.65200561 | Eh |
| Dispersion correction | -0.085377876 | Eh |
Report data
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