GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome19-t3/3m-cyjohnphos-6ome19-t3-orcasp 3m_cyjohnphos_6ome19_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5416 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.017490 |
| Pd1 | O2 | 1.990787 |
| Pd1 | O4 | 2.198036 |
| Pd1 | P23 | 2.390796 |
| O2 | H3 | 0.976810 |
| O4 | H5 | 0.985657 |
| O4 | H6 | 0.987025 |
| C7 | C8 | 1.396443 |
| C7 | C9 | 1.433688 |
| C8 | C12 | 1.430570 |
| C8 | H19 | 1.104353 |
| C9 | H17 | 1.101743 |
| C9 | C10 | 1.386923 |
| C10 | C11 | 1.429096 |
| C10 | H18 | 1.102248 |
| C11 | C12 | 1.443218 |
| C11 | C16 | 1.418564 |
| C12 | C13 | 1.421743 |
| C13 | H21 | 1.102133 |
| C13 | C14 | 1.389267 |
| C14 | H22 | 1.098297 |
| C14 | C15 | 1.426187 |
| C15 | O79 | 1.366042 |
| C15 | C16 | 1.395478 |
| C16 | H20 | 1.100169 |
| P23 | C24 | 1.860489 |
| P23 | C45 | 1.874322 |
| P23 | C62 | 1.872150 |
| C24 | C33 | 1.425525 |
| C24 | C25 | 1.414376 |
| C25 | H32 | 1.098708 |
| C25 | C26 | 1.400143 |
| C26 | H27 | 1.100487 |
| C26 | C28 | 1.402060 |
| C28 | H29 | 1.100505 |
| C28 | C30 | 1.398410 |
| C30 | H31 | 1.100560 |
| C30 | C33 | 1.415946 |
| C33 | C34 | 1.490127 |
| C34 | C43 | 1.412735 |
| C34 | C35 | 1.417320 |
| C35 | H36 | 1.101158 |
| C35 | C37 | 1.406312 |
| C37 | C39 | 1.405400 |
| C37 | H38 | 1.100706 |
| C39 | C41 | 1.403099 |
| C39 | H40 | 1.100320 |
| C41 | C43 | 1.403720 |
| C41 | H42 | 1.099708 |
| C43 | H44 | 1.096663 |
| C45 | C46 | 1.539912 |
| C45 | H58 | 1.113186 |
| C45 | C59 | 1.540947 |
| C46 | H56 | 1.110104 |
| C46 | C47 | 1.534709 |
| C46 | H57 | 1.111854 |
| C47 | H48 | 1.110409 |
| C47 | H49 | 1.113923 |
| C47 | C50 | 1.533540 |
| C50 | H51 | 1.110368 |
| C50 | C53 | 1.533210 |
| C50 | H52 | 1.113148 |
| C53 | H54 | 1.113971 |
| C53 | C59 | 1.534603 |
| C53 | H55 | 1.110198 |
| C59 | H61 | 1.109402 |
| C59 | H60 | 1.113769 |
| C62 | C76 | 1.534885 |
| C62 | H75 | 1.113648 |
| C62 | C63 | 1.538714 |
| C63 | H73 | 1.108119 |
| C63 | H74 | 1.114384 |
| C63 | C64 | 1.535183 |
| C64 | H66 | 1.112469 |
| C64 | C67 | 1.532932 |
| C64 | H65 | 1.110483 |
| C67 | H69 | 1.113891 |
| C67 | C70 | 1.533327 |
| C67 | H68 | 1.110489 |
| C70 | C76 | 1.537128 |
| C70 | H72 | 1.110643 |
| C70 | H71 | 1.112995 |
| C76 | H78 | 1.110190 |
| C76 | H77 | 1.112047 |
| O79 | C80 | 1.412103 |
| C80 | H83 | 1.114044 |
| C80 | H82 | 1.114013 |
| C80 | H81 | 1.106236 |
Solvation input
| CPCM Dielectric | -0.01724912Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2048.99679672 | Eh |
| Nuclear Repulsion | 5296.77554388 | Eh |
| Electronic Energy | -7345.77234060 | Eh |
| One Electron Energy | -13398.78138954 | Eh |
| Two Electron Energy | 6053.00904894 | Eh |
| Potential Energy | -4011.40573177 | Eh |
| Kinetic Energy | 1962.40893505 | Eh |
| Virial Ratio | 2.04412325 | |
| MP2 Energy | -2052.30188924 | Eh |
| Dispersion correction | -0.076272895 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.85486 | -31.35983 | 1.49504 |
| y | 10.99444 | -8.60200 | 2.39244 |
| z | 7.13600 | -6.31345 | 0.82255 |
| μ [Debye] | 7.46939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.99679672 | Eh |
| CPCM Dielectric | -0.01724912 | Eh |
| Nuclear Repulsion | 5296.77554388 | Eh |
| MP2 Energy | -2052.30188924 | Eh |
| Dispersion correction | -0.076272895 | Eh |
Report data
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