GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-09-c3/3n-cymephos-09-c3-orcasp 3n-cymephos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4190 |
| 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 | C7 | 1.975752 |
| Pd1 | O4 | 2.057986 |
| Pd1 | P24 | 2.277876 |
| Pd1 | O2 | 2.266347 |
| O2 | H6 | 1.043763 |
| O2 | H3 | 0.981967 |
| O4 | H5 | 0.976118 |
| C7 | C8 | 1.394371 |
| C7 | C9 | 1.429358 |
| C8 | H19 | 1.101739 |
| C8 | C12 | 1.428592 |
| C9 | H17 | 1.099320 |
| C9 | C10 | 1.387655 |
| C10 | C11 | 1.425853 |
| C10 | H18 | 1.102189 |
| C11 | C12 | 1.442781 |
| C11 | C16 | 1.425221 |
| C12 | C13 | 1.426793 |
| C13 | H22 | 1.101837 |
| C13 | C14 | 1.387641 |
| C14 | H23 | 1.100897 |
| C14 | C15 | 1.421598 |
| C15 | H20 | 1.100624 |
| C15 | C16 | 1.387809 |
| C16 | H21 | 1.101713 |
| P24 | C42 | 1.872200 |
| P24 | C59 | 1.859528 |
| P24 | C25 | 1.873734 |
| C25 | H38 | 1.111412 |
| C25 | C39 | 1.535595 |
| C25 | C26 | 1.538647 |
| C26 | H36 | 1.108217 |
| C26 | H37 | 1.113152 |
| C26 | C27 | 1.534618 |
| C27 | C30 | 1.533949 |
| C27 | H29 | 1.112371 |
| C27 | H28 | 1.110255 |
| C30 | C33 | 1.534445 |
| C30 | H31 | 1.110171 |
| C30 | H32 | 1.113789 |
| C33 | H35 | 1.110465 |
| C33 | C39 | 1.538485 |
| C33 | H34 | 1.113063 |
| C39 | H40 | 1.111156 |
| C39 | H41 | 1.109889 |
| C42 | C43 | 1.539966 |
| C42 | H55 | 1.113290 |
| C42 | C56 | 1.539825 |
| C43 | C44 | 1.534779 |
| C43 | H53 | 1.110305 |
| C43 | H54 | 1.111794 |
| C44 | C47 | 1.533590 |
| C44 | H45 | 1.110183 |
| C44 | H46 | 1.113972 |
| C47 | H48 | 1.110239 |
| C47 | C50 | 1.533316 |
| C47 | H49 | 1.112937 |
| C50 | C56 | 1.534694 |
| C50 | H51 | 1.113754 |
| C50 | H52 | 1.110191 |
| C56 | H58 | 1.110533 |
| C56 | H57 | 1.113971 |
| C59 | C60 | 1.415463 |
| C59 | C68 | 1.419931 |
| C60 | C61 | 1.399416 |
| C60 | H67 | 1.098478 |
| C61 | H62 | 1.100440 |
| C61 | C63 | 1.402758 |
| C63 | H64 | 1.100523 |
| C63 | C65 | 1.398479 |
| C65 | C68 | 1.414516 |
| C65 | H66 | 1.100890 |
| C68 | C69 | 1.493983 |
| C69 | C81 | 1.408348 |
| C69 | C70 | 1.422643 |
| C70 | C71 | 1.510157 |
| C70 | C75 | 1.411467 |
| C71 | H73 | 1.106917 |
| C71 | H72 | 1.109245 |
| C71 | H74 | 1.108990 |
| C75 | H76 | 1.101951 |
| C75 | C77 | 1.403882 |
| C77 | C78 | 1.399648 |
| C77 | H80 | 1.099695 |
| C78 | C81 | 1.403009 |
| C78 | H79 | 1.099788 |
| C81 | H82 | 1.099808 |
Solvation input
| CPCM Dielectric | -0.01662195Eh |
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 | -1973.95811033 | Eh |
| Nuclear Repulsion | 5354.27125653 | Eh |
| Electronic Energy | -7328.22936686 | Eh |
| One Electron Energy | -13409.87286939 | Eh |
| Two Electron Energy | 6081.64350253 | Eh |
| Potential Energy | -3861.57015143 | Eh |
| Kinetic Energy | 1887.61204111 | Eh |
| Virial Ratio | 2.04574355 | |
| MP2 Energy | -1977.17301182 | Eh |
| Dispersion correction | -0.080309919 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.27151 | 6.78733 | 1.51582 |
| y | -101.83419 | 99.93989 | -1.89430 |
| z | -63.29142 | 61.83507 | -1.45635 |
| μ [Debye] | 7.19246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1973.95811033 | Eh |
| CPCM Dielectric | -0.01662195 | Eh |
| Nuclear Repulsion | 5354.27125653 | Eh |
| MP2 Energy | -1977.17301182 | Eh |
| Dispersion correction | -0.080309919 | Eh |
Report data
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