GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-55-tw-ref/3m-cyjohnphos-55-tw-ref-orcasp 3m-cyjohnphos-55-tw-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4220 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H35O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P9 | 2.216049 |
| Pd1 | O6 | 2.217214 |
| Pd1 | O2 | 2.009284 |
| Pd1 | O4 | 2.059587 |
| O2 | H3 | 0.978641 |
| O4 | H5 | 0.979313 |
| O6 | H8 | 1.042118 |
| O6 | H7 | 0.979627 |
| P9 | C27 | 1.869292 |
| P9 | C10 | 1.878542 |
| P9 | C44 | 1.857594 |
| C10 | H23 | 1.115963 |
| C10 | C11 | 1.541808 |
| C10 | C24 | 1.543844 |
| C11 | C12 | 1.535093 |
| C11 | H21 | 1.107955 |
| C11 | H22 | 1.112180 |
| C12 | C15 | 1.532733 |
| C12 | H13 | 1.110414 |
| C12 | H14 | 1.114375 |
| C15 | C18 | 1.532372 |
| C15 | H16 | 1.110456 |
| C15 | H17 | 1.112445 |
| C18 | H19 | 1.114072 |
| C18 | C24 | 1.534689 |
| C18 | H20 | 1.110172 |
| C24 | H25 | 1.107567 |
| C24 | H26 | 1.111640 |
| C27 | H40 | 1.115695 |
| C27 | C28 | 1.539223 |
| C27 | C41 | 1.542136 |
| C28 | H39 | 1.111007 |
| C28 | H29 | 1.108680 |
| C28 | C30 | 1.535416 |
| C30 | H31 | 1.110370 |
| C30 | H32 | 1.114346 |
| C30 | C33 | 1.532549 |
| C33 | H34 | 1.110448 |
| C33 | C36 | 1.532988 |
| C33 | H35 | 1.112333 |
| C36 | H38 | 1.110303 |
| C36 | C41 | 1.534135 |
| C36 | H37 | 1.114337 |
| C41 | H43 | 1.110969 |
| C41 | H42 | 1.110077 |
| C44 | C53 | 1.421954 |
| C44 | C45 | 1.414067 |
| C45 | H46 | 1.100939 |
| C45 | C47 | 1.399230 |
| C47 | C49 | 1.402871 |
| C47 | H48 | 1.100324 |
| C49 | H52 | 1.100456 |
| C49 | C50 | 1.398516 |
| C50 | H51 | 1.100531 |
| C50 | C53 | 1.415436 |
| C53 | C54 | 1.489774 |
| C54 | C55 | 1.413090 |
| C54 | C63 | 1.412708 |
| C55 | H56 | 1.101327 |
| C55 | C57 | 1.403848 |
| C57 | H58 | 1.100481 |
| C57 | C59 | 1.406112 |
| C59 | C60 | 1.404213 |
| C59 | H62 | 1.101205 |
| C60 | H61 | 1.100023 |
| C60 | C63 | 1.405214 |
| C63 | H64 | 1.098064 |
Solvation input
| CPCM Dielectric | -0.01213582Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1626.35205462 | Eh |
| Nuclear Repulsion | 3610.65968856 | Eh |
| Electronic Energy | -5237.01174318 | Eh |
| One Electron Energy | -9464.87851480 | Eh |
| Two Electron Energy | 4227.86677162 | Eh |
| Potential Energy | -3168.00631566 | Eh |
| Kinetic Energy | 1541.65426105 | Eh |
| Virial Ratio | 2.05493955 | |
| MP2 Energy | -1628.8839682 | Eh |
| Dispersion correction | -0.059489434 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.12096 | -60.91803 | 0.20293 |
| y | 32.01968 | -30.88435 | 1.13533 |
| z | -96.83332 | 95.14856 | -1.68476 |
| μ [Debye] | 5.18961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1626.35205462 | Eh |
| CPCM Dielectric | -0.01213582 | Eh |
| Nuclear Repulsion | 3610.65968856 | Eh |
| MP2 Energy | -1628.8839682 | Eh |
| Dispersion correction | -0.059489434 | Eh |
Report data
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