GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-09-c3/3g-ptbu2cy-09-c3-orcasp 3g-ptbu2cy-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4702 |
| 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 | P24 | 2.287356 |
| Pd1 | O4 | 2.072659 |
| Pd1 | O2 | 2.263084 |
| Pd1 | C7 | 1.972733 |
| O2 | H6 | 1.071995 |
| O2 | H3 | 0.976545 |
| O4 | H5 | 0.975999 |
| C7 | C8 | 1.392220 |
| C7 | C9 | 1.432433 |
| C8 | C12 | 1.428514 |
| C8 | H19 | 1.101196 |
| C9 | C10 | 1.387957 |
| C9 | H17 | 1.101789 |
| C10 | C11 | 1.425486 |
| C10 | H18 | 1.102116 |
| C11 | C16 | 1.425231 |
| C11 | C12 | 1.442859 |
| C12 | C13 | 1.426765 |
| C13 | C14 | 1.387478 |
| C13 | H22 | 1.101715 |
| C14 | H23 | 1.100882 |
| C14 | C15 | 1.421601 |
| C15 | C16 | 1.387665 |
| C15 | H20 | 1.100610 |
| C16 | H21 | 1.101690 |
| P24 | C25 | 1.921660 |
| P24 | C38 | 1.926324 |
| P24 | C51 | 1.884127 |
| C25 | C34 | 1.537549 |
| C25 | C26 | 1.544727 |
| C25 | C30 | 1.539874 |
| C26 | H27 | 1.111006 |
| C26 | H29 | 1.108657 |
| C26 | H28 | 1.104682 |
| C30 | H32 | 1.110832 |
| C30 | H33 | 1.107350 |
| C30 | H31 | 1.106704 |
| C34 | H36 | 1.111216 |
| C34 | H35 | 1.106013 |
| C34 | H37 | 1.106436 |
| C38 | C47 | 1.538625 |
| C38 | C43 | 1.542500 |
| C38 | C39 | 1.543035 |
| C39 | H42 | 1.109287 |
| C39 | H41 | 1.110823 |
| C39 | H40 | 1.104767 |
| C43 | H46 | 1.105737 |
| C43 | H44 | 1.110444 |
| C43 | H45 | 1.107823 |
| C47 | H50 | 1.106516 |
| C47 | H49 | 1.111332 |
| C47 | H48 | 1.105112 |
| C51 | C64 | 1.541339 |
| C51 | H67 | 1.113115 |
| C51 | C52 | 1.541881 |
| C52 | H54 | 1.111952 |
| C52 | H53 | 1.105449 |
| C52 | C55 | 1.533708 |
| C55 | H63 | 1.112119 |
| C55 | C57 | 1.532807 |
| C55 | H56 | 1.110111 |
| C57 | H58 | 1.113809 |
| C57 | H59 | 1.110141 |
| C57 | C60 | 1.533257 |
| C60 | C64 | 1.539244 |
| C60 | H61 | 1.110510 |
| C60 | H62 | 1.113326 |
| C64 | H66 | 1.106053 |
| C64 | H65 | 1.110136 |
Solvation input
| CPCM Dielectric | -0.01439342Eh |
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 | -1553.62687172 | Eh |
| Nuclear Repulsion | 3462.43875148 | Eh |
| Electronic Energy | -5016.06562320 | Eh |
| One Electron Energy | -9066.93658301 | Eh |
| Two Electron Energy | 4050.87095981 | Eh |
| Potential Energy | -3022.72171310 | Eh |
| Kinetic Energy | 1469.09484138 | Eh |
| Virial Ratio | 2.05754021 | |
| MP2 Energy | -1556.09713383 | Eh |
| Dispersion correction | -0.060722126 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.02721 | 39.38627 | 1.35906 |
| y | 140.96326 | -138.40235 | 2.56091 |
| z | 7.70506 | -7.47420 | 0.23086 |
| μ [Debye] | 7.39248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1553.62687172 | Eh |
| CPCM Dielectric | -0.01439342 | Eh |
| Nuclear Repulsion | 3462.43875148 | Eh |
| MP2 Energy | -1556.09713383 | Eh |
| Dispersion correction | -0.060722126 | Eh |
Report data
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