GENERAL INFO
| Title: | /3p-sphos/3p-sphos-09-c3/3p-sphos-09-c3-orcasp 3p-sphos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4082 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H45O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.984841 |
| Pd1 | O4 | 2.076573 |
| Pd1 | P24 | 2.249980 |
| Pd1 | O2 | 2.257314 |
| O2 | H3 | 0.982723 |
| O2 | H6 | 1.034926 |
| O4 | H5 | 0.975376 |
| C7 | C9 | 1.432366 |
| C7 | C8 | 1.393497 |
| C8 | H19 | 1.099221 |
| C8 | C12 | 1.426964 |
| C9 | C10 | 1.388813 |
| C9 | H17 | 1.101575 |
| C10 | H18 | 1.102294 |
| C10 | C11 | 1.425664 |
| C11 | C12 | 1.442521 |
| C11 | C16 | 1.425405 |
| C12 | C13 | 1.427322 |
| C13 | H22 | 1.101816 |
| C13 | C14 | 1.387429 |
| C14 | H23 | 1.101037 |
| C14 | C15 | 1.422169 |
| C15 | H20 | 1.100755 |
| C15 | C16 | 1.387888 |
| C16 | H21 | 1.101822 |
| P24 | C25 | 1.871137 |
| P24 | C59 | 1.855898 |
| P24 | C42 | 1.870148 |
| C25 | H38 | 1.112261 |
| C25 | C39 | 1.540006 |
| C25 | C26 | 1.537898 |
| C26 | C27 | 1.536497 |
| C26 | H37 | 1.109388 |
| C26 | H36 | 1.107584 |
| C27 | C30 | 1.533610 |
| C27 | H28 | 1.110712 |
| C27 | H29 | 1.111296 |
| C30 | H32 | 1.113723 |
| C30 | C33 | 1.533713 |
| C30 | H31 | 1.110532 |
| C33 | H35 | 1.110177 |
| C33 | H34 | 1.113130 |
| C33 | C39 | 1.534041 |
| C39 | H41 | 1.108704 |
| C39 | H40 | 1.111705 |
| C42 | C43 | 1.543112 |
| C42 | H55 | 1.114695 |
| C42 | C56 | 1.539687 |
| C43 | H54 | 1.110445 |
| C43 | H53 | 1.107022 |
| C43 | C44 | 1.533600 |
| C44 | H45 | 1.110350 |
| C44 | H46 | 1.113127 |
| C44 | C47 | 1.534951 |
| C47 | H49 | 1.113638 |
| C47 | C50 | 1.534758 |
| C47 | H48 | 1.110304 |
| C50 | H51 | 1.113536 |
| C50 | H52 | 1.110450 |
| C50 | C56 | 1.537349 |
| C56 | H58 | 1.108086 |
| C56 | H57 | 1.111456 |
| C59 | C68 | 1.425335 |
| C59 | C60 | 1.412280 |
| C60 | H67 | 1.096915 |
| C60 | C61 | 1.401236 |
| C61 | H62 | 1.100373 |
| C61 | C63 | 1.400999 |
| C63 | C65 | 1.400404 |
| C63 | H64 | 1.100506 |
| C65 | H66 | 1.100259 |
| C65 | C68 | 1.409234 |
| C68 | C69 | 1.495015 |
| C69 | C82 | 1.414460 |
| C69 | C70 | 1.420589 |
| C70 | C76 | 1.415451 |
| C70 | O71 | 1.349652 |
| O71 | C72 | 1.430278 |
| C72 | H73 | 1.111990 |
| C72 | H74 | 1.114099 |
| C72 | H75 | 1.104968 |
| C76 | C78 | 1.402332 |
| C76 | H77 | 1.096732 |
| C78 | H81 | 1.100766 |
| C78 | C79 | 1.402540 |
| C79 | C82 | 1.411442 |
| C79 | H80 | 1.096808 |
| C82 | O83 | 1.365073 |
| O83 | C84 | 1.416083 |
| C84 | H85 | 1.112425 |
| C84 | H86 | 1.112681 |
| C84 | H87 | 1.105604 |
Solvation input
| CPCM Dielectric | -0.01623136Eh |
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 | -2163.23640932 | Eh |
| Nuclear Repulsion | 6193.58862897 | Eh |
| Electronic Energy | -8356.82503828 | Eh |
| One Electron Energy | -15347.30435956 | Eh |
| Two Electron Energy | 6990.47932128 | Eh |
| Potential Energy | -4239.54881292 | Eh |
| Kinetic Energy | 2076.31240360 | Eh |
| Virial Ratio | 2.04186461 | |
| MP2 Energy | -2166.74118827 | Eh |
| Dispersion correction | -0.085484884 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.63535 | -60.28716 | 2.34818 |
| y | -47.07850 | 46.53181 | -0.54669 |
| z | -109.26017 | 108.30289 | -0.95728 |
| μ [Debye] | 6.59361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2163.23640932 | Eh |
| CPCM Dielectric | -0.01623136 | Eh |
| Nuclear Repulsion | 6193.58862897 | Eh |
| MP2 Energy | -2166.74118827 | Eh |
| Dispersion correction | -0.085484884 | Eh |
Report data
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