GENERAL INFO
| Title: | /3o-davephos/3o-davephos-11-c4/3o-davephos-11-c4-orcasp 3o-davephos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4132 |
| 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 | 1.990259 |
| Pd1 | O4 | 2.035999 |
| Pd1 | P24 | 2.320026 |
| Pd1 | C8 | 2.241784 |
| Pd1 | C7 | 2.294327 |
| O2 | H3 | 0.990277 |
| O4 | H5 | 0.981873 |
| H6 | C7 | 1.098989 |
| C7 | C9 | 1.437009 |
| C7 | C8 | 1.419288 |
| C8 | C12 | 1.446545 |
| C8 | H19 | 1.100787 |
| C9 | H17 | 1.100713 |
| C9 | C10 | 1.377134 |
| C10 | H18 | 1.100870 |
| C10 | C11 | 1.439427 |
| C11 | C16 | 1.421560 |
| C11 | C12 | 1.436499 |
| C12 | C13 | 1.417909 |
| C13 | H22 | 1.100947 |
| C13 | C14 | 1.392432 |
| C14 | H23 | 1.100426 |
| C14 | C15 | 1.415829 |
| C15 | C16 | 1.392562 |
| C15 | H20 | 1.100546 |
| C16 | H21 | 1.101637 |
| P24 | C25 | 1.876711 |
| P24 | C59 | 1.859540 |
| P24 | C42 | 1.895123 |
| C25 | C39 | 1.537441 |
| C25 | C26 | 1.539372 |
| C25 | H38 | 1.112155 |
| C26 | C27 | 1.533357 |
| C26 | H36 | 1.110238 |
| C26 | H37 | 1.111500 |
| C27 | H29 | 1.114064 |
| C27 | H28 | 1.110704 |
| C27 | C30 | 1.533222 |
| C30 | H32 | 1.112912 |
| C30 | H31 | 1.110530 |
| C30 | C33 | 1.534350 |
| C33 | H35 | 1.110342 |
| C33 | H34 | 1.114800 |
| C33 | C39 | 1.534610 |
| C39 | H40 | 1.109250 |
| C39 | H41 | 1.109344 |
| C42 | C56 | 1.538982 |
| C42 | C43 | 1.540674 |
| C42 | H55 | 1.109771 |
| C43 | H53 | 1.107476 |
| C43 | C44 | 1.536326 |
| C43 | H54 | 1.111600 |
| C44 | H45 | 1.110321 |
| C44 | H46 | 1.113538 |
| C44 | C47 | 1.531165 |
| C47 | C50 | 1.531089 |
| C47 | H48 | 1.110242 |
| C47 | H49 | 1.113421 |
| C50 | C56 | 1.535536 |
| C50 | H52 | 1.110232 |
| C50 | H51 | 1.112101 |
| C56 | H58 | 1.107359 |
| C56 | H57 | 1.111794 |
| C59 | C68 | 1.424764 |
| C59 | C60 | 1.416118 |
| C60 | H67 | 1.099083 |
| C60 | C61 | 1.398869 |
| C61 | H62 | 1.100388 |
| C61 | C63 | 1.403212 |
| C63 | H64 | 1.100672 |
| C63 | C65 | 1.397025 |
| C65 | C68 | 1.416065 |
| C65 | H66 | 1.099940 |
| C68 | C69 | 1.492260 |
| C69 | C78 | 1.436614 |
| C69 | C70 | 1.407093 |
| C70 | C72 | 1.402816 |
| C70 | H71 | 1.097515 |
| C72 | H73 | 1.099705 |
| C72 | C74 | 1.400883 |
| C74 | C76 | 1.400820 |
| C74 | H75 | 1.101138 |
| C76 | C78 | 1.422003 |
| C76 | H77 | 1.097958 |
| C78 | N79 | 1.393445 |
| N79 | C80 | 1.447043 |
| N79 | C84 | 1.457742 |
| C80 | H83 | 1.107924 |
| C80 | H82 | 1.118872 |
| C80 | H81 | 1.109437 |
| C84 | H85 | 1.113285 |
| C84 | H87 | 1.112919 |
| C84 | H86 | 1.105300 |
Solvation input
| CPCM Dielectric | -0.01726773Eh |
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 | -2068.27665231 | Eh |
| Nuclear Repulsion | 5993.24501400 | Eh |
| Electronic Energy | -8061.52166631 | Eh |
| One Electron Energy | -14814.28993821 | Eh |
| Two Electron Energy | 6752.76827190 | Eh |
| Potential Energy | -4049.77710229 | Eh |
| Kinetic Energy | 1981.50044998 | Eh |
| Virial Ratio | 2.04379318 | |
| MP2 Energy | -2071.67823112 | Eh |
| Dispersion correction | -0.086985995 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.03237 | 15.33498 | -1.69738 |
| y | 115.02647 | -113.30612 | 1.72035 |
| z | -40.05649 | 38.45175 | -1.60474 |
| μ [Debye] | 7.37380 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2068.27665231 | Eh |
| CPCM Dielectric | -0.01726773 | Eh |
| Nuclear Repulsion | 5993.245014 | Eh |
| MP2 Energy | -2071.67823112 | Eh |
| Dispersion correction | -0.086985995 | Eh |
Report data
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