GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-19-t3 3e-cymephos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1251 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.989172 |
| Pd1 | C7 | 2.014648 |
| Pd1 | O4 | 2.194496 |
| Pd1 | P24 | 2.399997 |
| O2 | H3 | 0.976658 |
| O4 | H5 | 0.985427 |
| O4 | H6 | 0.988581 |
| C7 | C8 | 1.397624 |
| C7 | C9 | 1.432497 |
| C8 | H19 | 1.104032 |
| C8 | C12 | 1.429992 |
| C9 | H17 | 1.101531 |
| C9 | C10 | 1.387726 |
| C10 | H18 | 1.102537 |
| C10 | C11 | 1.426648 |
| C11 | C12 | 1.442240 |
| C11 | C16 | 1.425355 |
| C12 | C13 | 1.425939 |
| C13 | C14 | 1.387685 |
| C13 | H22 | 1.102219 |
| C14 | H23 | 1.100935 |
| C14 | C15 | 1.421416 |
| C15 | H20 | 1.100652 |
| C15 | C16 | 1.387848 |
| C16 | H21 | 1.101671 |
| P24 | C59 | 1.859410 |
| P24 | C25 | 1.872230 |
| P24 | C42 | 1.871692 |
| C25 | H38 | 1.113305 |
| C25 | C26 | 1.539994 |
| C25 | C39 | 1.540711 |
| C26 | H36 | 1.110684 |
| C26 | C27 | 1.534741 |
| C26 | H37 | 1.111823 |
| C27 | C30 | 1.533817 |
| C27 | H29 | 1.113829 |
| C27 | H28 | 1.110449 |
| C30 | H31 | 1.110345 |
| C30 | C33 | 1.533402 |
| C30 | H32 | 1.113193 |
| C33 | H34 | 1.113931 |
| C33 | H35 | 1.110184 |
| C33 | C39 | 1.534486 |
| C39 | H40 | 1.113949 |
| C39 | H41 | 1.109578 |
| C42 | C56 | 1.534415 |
| C42 | H55 | 1.113713 |
| C42 | C43 | 1.539167 |
| C43 | H54 | 1.114360 |
| C43 | C44 | 1.534890 |
| C43 | H53 | 1.107954 |
| C44 | C47 | 1.533173 |
| C44 | H46 | 1.112368 |
| C44 | H45 | 1.110550 |
| C47 | H48 | 1.110523 |
| C47 | H49 | 1.113930 |
| C47 | C50 | 1.533573 |
| C50 | C56 | 1.537395 |
| C50 | H52 | 1.110685 |
| C50 | H51 | 1.112968 |
| C56 | H57 | 1.111860 |
| C56 | H58 | 1.110249 |
| C59 | C68 | 1.421569 |
| C59 | C60 | 1.414973 |
| C60 | H67 | 1.098749 |
| C60 | C61 | 1.399870 |
| C61 | C63 | 1.402741 |
| C61 | H62 | 1.100542 |
| C63 | H64 | 1.100535 |
| C63 | C65 | 1.398663 |
| C65 | H66 | 1.100885 |
| C65 | C68 | 1.414332 |
| C68 | C69 | 1.494953 |
| C69 | C81 | 1.408940 |
| C69 | C70 | 1.425588 |
| C70 | C75 | 1.413507 |
| C70 | C71 | 1.511218 |
| C71 | H74 | 1.107187 |
| C71 | H73 | 1.108528 |
| C71 | H72 | 1.109230 |
| C75 | H76 | 1.101919 |
| C75 | C77 | 1.404736 |
| C77 | H80 | 1.100361 |
| C77 | C78 | 1.401165 |
| C78 | H79 | 1.099523 |
| C78 | C81 | 1.402609 |
| C81 | H82 | 1.098181 |
Solvation input
| CPCM Dielectric | -0.01589499Eh |
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 | -1973.94737657 | Eh |
| Nuclear Repulsion | 5196.63222413 | Eh |
| Electronic Energy | -7170.57960069 | Eh |
| One Electron Energy | -13095.25260601 | Eh |
| Two Electron Energy | 5924.67300531 | Eh |
| Potential Energy | -3861.52907954 | Eh |
| Kinetic Energy | 1887.58170298 | Eh |
| Virial Ratio | 2.04575467 | |
| MP2 Energy | -1977.15088228 | Eh |
| Dispersion correction | -0.076825006 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 69.13641 | -67.36922 | 1.76718 |
| y | 15.41978 | -13.66535 | 1.75443 |
| z | 11.38598 | -10.23275 | 1.15323 |
| μ [Debye] | 6.97534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1973.94737657 | Eh |
| CPCM Dielectric | -0.01589499 | Eh |
| Nuclear Repulsion | 5196.63222413 | Eh |
| MP2 Energy | -1977.15088228 | Eh |
| Dispersion correction | -0.076825006 | Eh |
Report data
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