GENERAL INFO
| Title: | /2i-ptbu2cy/2i-ptbu2cy-19-t3 2i-ptbu2cy-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1685 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H39O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.985231 |
| Pd1 | C7 | 2.016620 |
| Pd1 | O4 | 2.210308 |
| Pd1 | P24 | 2.405832 |
| O2 | H3 | 0.976804 |
| O4 | H5 | 0.990799 |
| O4 | H6 | 0.978544 |
| C7 | C8 | 1.399965 |
| C7 | C9 | 1.432175 |
| C8 | C12 | 1.431502 |
| C8 | H19 | 1.106721 |
| C9 | C10 | 1.387353 |
| C9 | H17 | 1.102029 |
| C10 | C11 | 1.426950 |
| C10 | H18 | 1.102581 |
| C11 | C12 | 1.442520 |
| C11 | C16 | 1.425302 |
| C12 | C13 | 1.425737 |
| C13 | H22 | 1.101866 |
| C13 | C14 | 1.387783 |
| C14 | H23 | 1.100857 |
| C14 | C15 | 1.421170 |
| C15 | H20 | 1.100606 |
| C15 | C16 | 1.387696 |
| C16 | H21 | 1.101623 |
| P24 | C51 | 1.873919 |
| P24 | C38 | 1.916605 |
| P24 | C25 | 1.920953 |
| C25 | C34 | 1.537084 |
| C25 | C26 | 1.544409 |
| C25 | C30 | 1.543932 |
| C26 | H29 | 1.110879 |
| C26 | H27 | 1.106817 |
| C26 | H28 | 1.110861 |
| C30 | H31 | 1.106531 |
| C30 | H32 | 1.111169 |
| C30 | H33 | 1.110607 |
| C34 | H35 | 1.106402 |
| C34 | H37 | 1.111639 |
| C34 | H36 | 1.107324 |
| C38 | C39 | 1.539704 |
| C38 | C47 | 1.536838 |
| C38 | C43 | 1.544277 |
| C39 | H41 | 1.106346 |
| C39 | H42 | 1.111172 |
| C39 | H40 | 1.107111 |
| C43 | H46 | 1.107127 |
| C43 | H44 | 1.104949 |
| C43 | H45 | 1.111545 |
| C47 | H49 | 1.106514 |
| C47 | H48 | 1.106231 |
| C47 | H50 | 1.111818 |
| C51 | C64 | 1.541811 |
| C51 | C52 | 1.538653 |
| C51 | H67 | 1.114350 |
| C52 | C55 | 1.538028 |
| C52 | H53 | 1.107282 |
| C52 | H54 | 1.110256 |
| C55 | H56 | 1.110732 |
| C55 | C57 | 1.533570 |
| C55 | H63 | 1.113115 |
| C57 | H59 | 1.110508 |
| C57 | H58 | 1.114084 |
| C57 | C60 | 1.533517 |
| C60 | C64 | 1.534504 |
| C60 | H62 | 1.112203 |
| C60 | H61 | 1.110502 |
| C64 | H65 | 1.112968 |
| C64 | H66 | 1.109322 |
Solvation input
| CPCM Dielectric | -0.01298417Eh |
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 | -1553.61558362 | Eh |
| Nuclear Repulsion | 3300.72941123 | Eh |
| Electronic Energy | -4854.34499485 | Eh |
| One Electron Energy | -8744.52842427 | Eh |
| Two Electron Energy | 3890.18342942 | Eh |
| Potential Energy | -3022.67160265 | Eh |
| Kinetic Energy | 1469.05601903 | Eh |
| Virial Ratio | 2.05756048 | |
| MP2 Energy | -1556.0736005 | Eh |
| Dispersion correction | -0.057155383 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.98163 | -59.52146 | 1.46016 |
| y | 22.86896 | -24.30843 | -1.43947 |
| z | 5.09621 | -4.06999 | 1.02622 |
| μ [Debye] | 5.82803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1553.61558362 | Eh |
| CPCM Dielectric | -0.01298417 | Eh |
| Nuclear Repulsion | 3300.72941123 | Eh |
| MP2 Energy | -1556.0736005 | Eh |
| Dispersion correction | -0.057155383 | Eh |
Report data
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