GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-21-t4 3e-cymephos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1247 |
| 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 | 2.348501 |
| Pd1 | O4 | 2.024318 |
| Pd1 | C8 | 2.298507 |
| Pd1 | O2 | 2.025086 |
| Pd1 | P24 | 2.284563 |
| O2 | H3 | 0.978695 |
| O4 | H6 | 0.978993 |
| H5 | C7 | 1.099663 |
| C7 | C8 | 1.413893 |
| C7 | C9 | 1.433111 |
| C8 | C12 | 1.441903 |
| C8 | H19 | 1.099798 |
| C9 | H17 | 1.100221 |
| C9 | C10 | 1.382783 |
| C10 | C11 | 1.438270 |
| C10 | H18 | 1.101346 |
| C11 | C16 | 1.420755 |
| C11 | C12 | 1.437532 |
| C12 | C13 | 1.418561 |
| C13 | H22 | 1.100929 |
| C13 | C14 | 1.391324 |
| C14 | H23 | 1.100472 |
| C14 | C15 | 1.416943 |
| C15 | H20 | 1.100558 |
| C15 | C16 | 1.391392 |
| C16 | H21 | 1.101201 |
| P24 | C59 | 1.845688 |
| P24 | C25 | 1.869930 |
| P24 | C42 | 1.878005 |
| C25 | H38 | 1.113634 |
| C25 | C26 | 1.535021 |
| C25 | C39 | 1.538463 |
| C26 | H37 | 1.114242 |
| C26 | H36 | 1.108073 |
| C26 | C27 | 1.537762 |
| C27 | H28 | 1.110526 |
| C27 | C30 | 1.533263 |
| C27 | H29 | 1.113159 |
| C30 | H32 | 1.113880 |
| C30 | H31 | 1.110447 |
| C30 | C33 | 1.533222 |
| C33 | H35 | 1.110390 |
| C33 | H34 | 1.112356 |
| C33 | C39 | 1.534135 |
| C39 | H40 | 1.112342 |
| C39 | H41 | 1.107627 |
| C42 | H55 | 1.116745 |
| C42 | C43 | 1.543983 |
| C42 | C56 | 1.546088 |
| C43 | H54 | 1.110622 |
| C43 | C44 | 1.534856 |
| C43 | H53 | 1.106912 |
| C44 | H46 | 1.114944 |
| C44 | H45 | 1.110547 |
| C44 | C47 | 1.533162 |
| C47 | C50 | 1.531799 |
| C47 | H49 | 1.112529 |
| C47 | H48 | 1.110758 |
| C50 | H51 | 1.114358 |
| C50 | H52 | 1.110619 |
| C50 | C56 | 1.533161 |
| C56 | H58 | 1.105863 |
| C56 | H57 | 1.109971 |
| C59 | C68 | 1.418622 |
| C59 | C60 | 1.414701 |
| C60 | C61 | 1.399748 |
| C60 | H67 | 1.099441 |
| C61 | H62 | 1.100387 |
| C61 | C63 | 1.403011 |
| C63 | H64 | 1.100571 |
| C63 | C65 | 1.399761 |
| C65 | H66 | 1.100725 |
| C65 | C68 | 1.412936 |
| C68 | C69 | 1.496600 |
| C69 | C81 | 1.410163 |
| C69 | C70 | 1.423308 |
| C70 | C75 | 1.411821 |
| C70 | C71 | 1.501106 |
| C71 | H73 | 1.120083 |
| C71 | H74 | 1.107282 |
| C71 | H72 | 1.107399 |
| C75 | C77 | 1.401421 |
| C75 | H76 | 1.101714 |
| C77 | C78 | 1.403906 |
| C77 | H80 | 1.100687 |
| C78 | C81 | 1.403585 |
| C78 | H79 | 1.100327 |
| C81 | H82 | 1.101102 |
Solvation input
| CPCM Dielectric | -0.01457966Eh |
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 | -1973.94005488 | Eh |
| Nuclear Repulsion | 5456.57695849 | Eh |
| Electronic Energy | -7430.51701336 | Eh |
| One Electron Energy | -13616.15660202 | Eh |
| Two Electron Energy | 6185.63958866 | Eh |
| Potential Energy | -3861.52721130 | Eh |
| Kinetic Energy | 1887.58715642 | Eh |
| Virial Ratio | 2.04574777 | |
| MP2 Energy | -1977.15484631 | Eh |
| Dispersion correction | -0.080966480 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.04002 | -48.80696 | 0.23306 |
| y | 65.60692 | -65.40502 | 0.20190 |
| z | -47.87603 | 47.38173 | -0.49430 |
| μ [Debye] | 1.48083 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1973.94005488 | Eh |
| CPCM Dielectric | -0.01457966 | Eh |
| Nuclear Repulsion | 5456.57695849 | Eh |
| MP2 Energy | -1977.15484631 | Eh |
| Dispersion correction | -0.080966480 | Eh |
Report data
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