GENERAL INFO
| Title: | /3o-davephos/3o-davephos-20-ts-t3-t4/3o-davephos-20-ts-t3-t4-orcasp 3o-davephos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4114 |
| 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 | C7 | 2.201883 |
| Pd1 | H5 | 1.928915 |
| Pd1 | O4 | 2.132534 |
| Pd1 | O2 | 2.000419 |
| Pd1 | P24 | 2.307612 |
| O2 | H3 | 0.977429 |
| O4 | H6 | 0.981880 |
| O4 | H5 | 1.321752 |
| H5 | C7 | 1.344972 |
| C7 | C8 | 1.399257 |
| C7 | C9 | 1.434647 |
| C8 | H19 | 1.101583 |
| C8 | C12 | 1.424500 |
| C9 | C10 | 1.384895 |
| C9 | H17 | 1.101485 |
| C10 | C11 | 1.428601 |
| C10 | H18 | 1.101883 |
| C11 | C16 | 1.424945 |
| C11 | C12 | 1.444396 |
| C12 | C13 | 1.426641 |
| C13 | H22 | 1.101547 |
| C13 | C14 | 1.386661 |
| C14 | H23 | 1.100590 |
| C14 | C15 | 1.421802 |
| C15 | C16 | 1.387938 |
| C15 | H20 | 1.100753 |
| C16 | H21 | 1.101385 |
| P24 | C25 | 1.886231 |
| P24 | C42 | 1.875556 |
| P24 | C59 | 1.859388 |
| C25 | C39 | 1.541589 |
| C25 | C26 | 1.545174 |
| C25 | H38 | 1.109654 |
| C26 | H37 | 1.109806 |
| C26 | H36 | 1.113620 |
| C26 | C27 | 1.533346 |
| C27 | H28 | 1.115251 |
| C27 | C30 | 1.532503 |
| C27 | H29 | 1.110116 |
| C30 | H32 | 1.110359 |
| C30 | H31 | 1.115015 |
| C30 | C33 | 1.534183 |
| C33 | H34 | 1.110795 |
| C33 | H35 | 1.111241 |
| C33 | C39 | 1.532768 |
| C39 | H41 | 1.114281 |
| C39 | H40 | 1.110001 |
| C42 | C43 | 1.536019 |
| C42 | C56 | 1.538695 |
| C42 | H55 | 1.113314 |
| C43 | H54 | 1.111974 |
| C43 | C44 | 1.537631 |
| C43 | H53 | 1.109562 |
| C44 | C47 | 1.532799 |
| C44 | H45 | 1.110597 |
| C44 | H46 | 1.112877 |
| C47 | H49 | 1.113817 |
| C47 | H48 | 1.110456 |
| C47 | C50 | 1.532361 |
| C50 | H51 | 1.112356 |
| C50 | H52 | 1.110437 |
| C50 | C56 | 1.534775 |
| C56 | H57 | 1.114228 |
| C56 | H58 | 1.106839 |
| C59 | C60 | 1.417106 |
| C59 | C68 | 1.423087 |
| C60 | C61 | 1.398500 |
| C60 | H67 | 1.098297 |
| C61 | C63 | 1.403463 |
| C61 | H62 | 1.100434 |
| C63 | C65 | 1.396774 |
| C63 | H64 | 1.100615 |
| C65 | H66 | 1.099355 |
| C65 | C68 | 1.416110 |
| C68 | C69 | 1.491399 |
| C69 | C70 | 1.405897 |
| C69 | C78 | 1.434725 |
| C70 | C72 | 1.403719 |
| C70 | H71 | 1.096941 |
| C72 | H73 | 1.099529 |
| C72 | C74 | 1.399932 |
| C74 | C76 | 1.402785 |
| C74 | H75 | 1.100946 |
| C76 | H77 | 1.097867 |
| C76 | C78 | 1.420168 |
| C78 | N79 | 1.404564 |
| N79 | C84 | 1.458696 |
| N79 | C80 | 1.447981 |
| C80 | H81 | 1.109198 |
| C80 | H83 | 1.107428 |
| C80 | H82 | 1.119544 |
| C84 | H85 | 1.110147 |
| C84 | H87 | 1.101333 |
| C84 | H86 | 1.115519 |
Solvation input
| CPCM Dielectric | -0.01564709Eh |
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 | -2068.25589501 | Eh |
| Nuclear Repulsion | 5770.76633444 | Eh |
| Electronic Energy | -7839.02222945 | Eh |
| One Electron Energy | -14369.79058072 | Eh |
| Two Electron Energy | 6530.76835127 | Eh |
| Potential Energy | -4049.77477953 | Eh |
| Kinetic Energy | 1981.51888451 | Eh |
| Virial Ratio | 2.04377299 | |
| MP2 Energy | -2071.64675559 | Eh |
| Dispersion correction | -0.082842890 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.58950 | -58.26044 | 1.32906 |
| y | 5.84244 | -5.28934 | 0.55310 |
| z | 26.02464 | -25.71969 | 0.30495 |
| μ [Debye] | 3.74026 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2068.25589501 | Eh |
| CPCM Dielectric | -0.01564709 | Eh |
| Nuclear Repulsion | 5770.76633444 | Eh |
| MP2 Energy | -2071.64675559 | Eh |
| Dispersion correction | -0.082842890 | Eh |
Report data
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