GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome11-c4/3t-tbujohnphos-6ome11-c4-orcasp 3t_tbujohnphos_6ome11_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5284 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.000895 |
| Pd1 | O4 | 2.052871 |
| Pd1 | P23 | 2.350349 |
| Pd1 | C7 | 2.364531 |
| Pd1 | C8 | 2.354507 |
| O2 | H3 | 0.992580 |
| O4 | H5 | 0.978365 |
| H6 | C7 | 1.098826 |
| C7 | C8 | 1.414095 |
| C7 | C9 | 1.433030 |
| C8 | H19 | 1.099751 |
| C8 | C12 | 1.440422 |
| C9 | C10 | 1.378997 |
| C9 | H17 | 1.099858 |
| C10 | C11 | 1.435677 |
| C10 | H18 | 1.101507 |
| C11 | C16 | 1.422005 |
| C11 | C12 | 1.436562 |
| C12 | C13 | 1.421642 |
| C13 | H21 | 1.100821 |
| C13 | C14 | 1.385193 |
| C14 | C15 | 1.424857 |
| C14 | H22 | 1.099457 |
| C15 | C16 | 1.397563 |
| C15 | O71 | 1.359359 |
| C16 | H20 | 1.098376 |
| P23 | C24 | 1.860844 |
| P23 | C45 | 1.952806 |
| P23 | C58 | 1.929205 |
| C24 | C43 | 1.413080 |
| C24 | C25 | 1.428415 |
| C25 | C26 | 1.500849 |
| C25 | C37 | 1.415079 |
| C26 | C27 | 1.412053 |
| C26 | C35 | 1.411266 |
| C27 | H34 | 1.100789 |
| C27 | C28 | 1.402935 |
| C28 | C30 | 1.405177 |
| C28 | H29 | 1.101005 |
| C30 | H31 | 1.101052 |
| C30 | C32 | 1.402801 |
| C32 | H33 | 1.100330 |
| C32 | C35 | 1.404409 |
| C35 | H36 | 1.098168 |
| C37 | H38 | 1.100489 |
| C37 | C39 | 1.399197 |
| C39 | C40 | 1.399620 |
| C39 | H42 | 1.100547 |
| C40 | H41 | 1.100372 |
| C40 | C43 | 1.400087 |
| C43 | H44 | 1.096092 |
| C45 | C50 | 1.540148 |
| C45 | C46 | 1.540713 |
| C45 | C54 | 1.545633 |
| C46 | H48 | 1.107064 |
| C46 | H49 | 1.106264 |
| C46 | H47 | 1.111235 |
| C50 | H51 | 1.106632 |
| C50 | H53 | 1.105240 |
| C50 | H52 | 1.110744 |
| C54 | H57 | 1.110827 |
| C54 | H55 | 1.108982 |
| C54 | H56 | 1.106609 |
| C58 | C63 | 1.535668 |
| C58 | C59 | 1.536256 |
| C58 | C67 | 1.538416 |
| C59 | H60 | 1.104871 |
| C59 | H62 | 1.110987 |
| C59 | H61 | 1.103631 |
| C63 | H65 | 1.110316 |
| C63 | H64 | 1.102955 |
| C63 | H66 | 1.105653 |
| C67 | H69 | 1.106644 |
| C67 | H70 | 1.103314 |
| C67 | H68 | 1.111431 |
| O71 | C72 | 1.415198 |
| C72 | H75 | 1.113404 |
| C72 | H73 | 1.105573 |
| C72 | H74 | 1.113181 |
Solvation input
| CPCM Dielectric | -0.01794344Eh |
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 | -1894.58480079 | Eh |
| Nuclear Repulsion | 4854.51306508 | Eh |
| Electronic Energy | -6749.09786586 | Eh |
| One Electron Energy | -12308.32763857 | Eh |
| Two Electron Energy | 5559.22977271 | Eh |
| Potential Energy | -3703.27010188 | Eh |
| Kinetic Energy | 1808.68530110 | Eh |
| Virial Ratio | 2.04749278 | |
| MP2 Energy | -1897.61907552 | Eh |
| Dispersion correction | -0.074915869 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.70800 | 27.56283 | -2.14517 |
| y | -88.60802 | 86.76089 | -1.84713 |
| z | 92.75433 | -90.21576 | 2.53857 |
| μ [Debye] | 9.66485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1894.58480079 | Eh |
| CPCM Dielectric | -0.01794344 | Eh |
| Nuclear Repulsion | 4854.51306508 | Eh |
| MP2 Energy | -1897.61907552 | Eh |
| Dispersion correction | -0.074915869 | Eh |
Report data
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