GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-50-cl-ref/3h-ptbu3-50-cl-ref-orcasp 3h-ptbu3-50-cl-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4606 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H56O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P7 | 2.475498 |
| Pd1 | O2 | 2.036250 |
| Pd1 | O4 | 2.038152 |
| Pd1 | P6 | 2.471780 |
| O2 | H3 | 0.980102 |
| O4 | H5 | 0.979783 |
| P6 | C22 | 1.964491 |
| P6 | C9 | 1.950907 |
| P6 | C8 | 1.959284 |
| P7 | C60 | 1.950773 |
| P7 | C47 | 1.964459 |
| P7 | C73 | 1.960026 |
| C8 | C43 | 1.545651 |
| C8 | C35 | 1.540596 |
| C8 | C39 | 1.541568 |
| C9 | C10 | 1.540720 |
| C9 | C18 | 1.542405 |
| C9 | C14 | 1.541700 |
| C10 | H12 | 1.103063 |
| C10 | H13 | 1.105010 |
| C10 | H11 | 1.111362 |
| C14 | H16 | 1.104776 |
| C14 | H17 | 1.108938 |
| C14 | H15 | 1.110534 |
| C18 | H19 | 1.107474 |
| C18 | H21 | 1.111447 |
| C18 | H20 | 1.101657 |
| C22 | C27 | 1.544499 |
| C22 | C31 | 1.540718 |
| C22 | C23 | 1.543966 |
| C23 | H25 | 1.105646 |
| C23 | H26 | 1.111264 |
| C23 | H24 | 1.106547 |
| C27 | H28 | 1.103715 |
| C27 | H29 | 1.111248 |
| C27 | H30 | 1.105947 |
| C31 | H33 | 1.103589 |
| C31 | H32 | 1.110978 |
| C31 | H34 | 1.106546 |
| C35 | H36 | 1.103139 |
| C35 | H37 | 1.111971 |
| C35 | H38 | 1.105928 |
| C39 | H41 | 1.103216 |
| C39 | H40 | 1.108836 |
| C39 | H42 | 1.102213 |
| C43 | H45 | 1.104225 |
| C43 | H46 | 1.104904 |
| C43 | H44 | 1.110398 |
| C47 | C48 | 1.544495 |
| C47 | C56 | 1.543956 |
| C47 | C52 | 1.540697 |
| C48 | H49 | 1.111250 |
| C48 | H50 | 1.105891 |
| C48 | H51 | 1.103569 |
| C52 | H55 | 1.103570 |
| C52 | H54 | 1.106667 |
| C52 | H53 | 1.111003 |
| C56 | H59 | 1.105683 |
| C56 | H57 | 1.106513 |
| C56 | H58 | 1.111253 |
| C60 | C65 | 1.542460 |
| C60 | C69 | 1.540728 |
| C60 | C61 | 1.541575 |
| C61 | H63 | 1.104669 |
| C61 | H62 | 1.108967 |
| C61 | H64 | 1.110530 |
| C65 | H67 | 1.107427 |
| C65 | H68 | 1.111487 |
| C65 | H66 | 1.101706 |
| C69 | H70 | 1.103059 |
| C69 | H72 | 1.111364 |
| C69 | H71 | 1.105016 |
| C73 | C74 | 1.540588 |
| C73 | C78 | 1.545650 |
| C73 | C82 | 1.541342 |
| C74 | H77 | 1.105920 |
| C74 | H75 | 1.111996 |
| C74 | H76 | 1.103015 |
| C78 | H81 | 1.110464 |
| C78 | H80 | 1.105056 |
| C78 | H79 | 1.104335 |
| C82 | H85 | 1.108776 |
| C82 | H84 | 1.102070 |
| C82 | H83 | 1.103259 |
Solvation input
| CPCM Dielectric | -0.01047226Eh |
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 | -1904.64522239 | Eh |
| Nuclear Repulsion | 4374.36888729 | Eh |
| Electronic Energy | -6279.01410967 | Eh |
| One Electron Energy | -11373.67637385 | Eh |
| Two Electron Energy | 5094.66226418 | Eh |
| Potential Energy | -3724.22031873 | Eh |
| Kinetic Energy | 1819.57509634 | Eh |
| Virial Ratio | 2.04675274 | |
| MP2 Energy | -1907.33732303 | Eh |
| Dispersion correction | -0.076569002 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.45110 | 0.40971 | -0.04140 |
| y | 71.12793 | -68.80050 | 2.32743 |
| z | -30.73188 | 29.70714 | -1.02474 |
| μ [Debye] | 6.46474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1904.64522239 | Eh |
| CPCM Dielectric | -0.01047226 | Eh |
| Nuclear Repulsion | 4374.36888729 | Eh |
| MP2 Energy | -1907.33732303 | Eh |
| Dispersion correction | -0.076569002 | Eh |
Report data
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