GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-20-ts-t3-t4/3m-cyjohnphos-20-ts-t3-t4-orcasp 3m_cyjohnphos_20_ts_t3_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5847 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H41O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.206246 |
| Pd1 | O2 | 1.997966 |
| Pd1 | H5 | 1.932903 |
| Pd1 | O4 | 2.120166 |
| Pd1 | P24 | 2.289823 |
| O2 | H3 | 0.977546 |
| O4 | H5 | 1.309618 |
| O4 | H6 | 0.982001 |
| H5 | C7 | 1.360887 |
| C7 | C8 | 1.398568 |
| C7 | C9 | 1.435112 |
| C8 | H19 | 1.101386 |
| C8 | C12 | 1.424947 |
| C9 | H17 | 1.101907 |
| C9 | C10 | 1.384964 |
| C10 | C11 | 1.428356 |
| C10 | H18 | 1.101930 |
| C11 | C16 | 1.425053 |
| C11 | C12 | 1.444451 |
| C12 | C13 | 1.426653 |
| C13 | H22 | 1.101635 |
| C13 | C14 | 1.386652 |
| C14 | C15 | 1.421799 |
| C14 | H23 | 1.100592 |
| C15 | C16 | 1.387848 |
| C15 | H20 | 1.100752 |
| C16 | H21 | 1.101403 |
| P24 | C25 | 1.854647 |
| P24 | C63 | 1.871084 |
| P24 | C46 | 1.866642 |
| C25 | C26 | 1.424307 |
| C25 | C44 | 1.414847 |
| C26 | C27 | 1.488881 |
| C26 | C38 | 1.415357 |
| C27 | C28 | 1.413990 |
| C27 | C36 | 1.410964 |
| C28 | H29 | 1.100868 |
| C28 | C30 | 1.404451 |
| C30 | C32 | 1.404765 |
| C30 | H31 | 1.100499 |
| C32 | H33 | 1.100556 |
| C32 | C34 | 1.402951 |
| C34 | H35 | 1.100225 |
| C34 | C36 | 1.403656 |
| C36 | H37 | 1.096928 |
| C38 | C40 | 1.398424 |
| C38 | H39 | 1.100487 |
| C40 | H41 | 1.100514 |
| C40 | C42 | 1.402166 |
| C42 | H43 | 1.100393 |
| C42 | C44 | 1.399855 |
| C44 | H45 | 1.098800 |
| C46 | C47 | 1.536191 |
| C46 | C60 | 1.538977 |
| C46 | H59 | 1.113579 |
| C47 | H49 | 1.109885 |
| C47 | C50 | 1.537041 |
| C47 | H48 | 1.111984 |
| C50 | H51 | 1.110549 |
| C50 | C53 | 1.533222 |
| C50 | H52 | 1.112946 |
| C53 | H55 | 1.110399 |
| C53 | H54 | 1.113820 |
| C53 | C56 | 1.532850 |
| C56 | H57 | 1.110374 |
| C56 | C60 | 1.535069 |
| C56 | H58 | 1.112437 |
| C60 | H61 | 1.114099 |
| C60 | H62 | 1.107347 |
| C63 | C64 | 1.540458 |
| C63 | H76 | 1.113593 |
| C63 | C77 | 1.540807 |
| C64 | H65 | 1.109713 |
| C64 | H66 | 1.112101 |
| C64 | C67 | 1.534595 |
| C67 | H69 | 1.110162 |
| C67 | H68 | 1.114241 |
| C67 | C70 | 1.533332 |
| C70 | H71 | 1.110344 |
| C70 | C72 | 1.533152 |
| C70 | H75 | 1.113203 |
| C72 | H73 | 1.113908 |
| C72 | H74 | 1.110260 |
| C72 | C77 | 1.534403 |
| C77 | H78 | 1.113640 |
| C77 | H79 | 1.109763 |
Solvation input
| CPCM Dielectric | -0.01584626Eh |
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 | -1934.73080802 | Eh |
| Nuclear Repulsion | 4974.38927286 | Eh |
| Electronic Energy | -6909.12008088 | Eh |
| One Electron Energy | -12598.82014885 | Eh |
| Two Electron Energy | 5689.70006797 | Eh |
| Potential Energy | -3783.25125794 | Eh |
| Kinetic Energy | 1848.52044992 | Eh |
| Virial Ratio | 2.04663749 | |
| MP2 Energy | -1937.85764769 | Eh |
| Dispersion correction | -0.073839961 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.75971 | -50.38061 | 1.37910 |
| y | -22.39824 | 22.75755 | 0.35931 |
| z | -27.76851 | 27.51690 | -0.25161 |
| μ [Debye] | 3.67843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1934.73080802 | Eh |
| CPCM Dielectric | -0.01584626 | Eh |
| Nuclear Repulsion | 4974.38927286 | Eh |
| MP2 Energy | -1937.85764769 | Eh |
| Dispersion correction | -0.073839961 | Eh |
Report data
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