GENERAL INFO
| Title: | /3c-phdavephos/3c-phdavephos-21-t4 3c-phdavephos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1384 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H34NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.019541 |
| Pd1 | O2 | 2.036177 |
| Pd1 | P24 | 2.248984 |
| O2 | H3 | 0.978422 |
| O4 | H6 | 0.979805 |
| H5 | C7 | 1.099636 |
| C7 | C8 | 1.406276 |
| C7 | C9 | 1.431027 |
| C8 | C12 | 1.435652 |
| C8 | H19 | 1.100151 |
| C9 | C10 | 1.383909 |
| C9 | H17 | 1.099980 |
| C10 | C11 | 1.434059 |
| C10 | H18 | 1.101512 |
| C11 | C16 | 1.422721 |
| C11 | C12 | 1.440154 |
| C12 | C13 | 1.420568 |
| C13 | H22 | 1.099801 |
| C13 | C14 | 1.389316 |
| C14 | H23 | 1.100629 |
| C14 | C15 | 1.418764 |
| C15 | C16 | 1.389391 |
| C15 | H20 | 1.100560 |
| C16 | H21 | 1.101166 |
| P24 | C47 | 1.842722 |
| P24 | C36 | 1.839257 |
| P24 | C25 | 1.844773 |
| C25 | C26 | 1.409667 |
| C25 | C34 | 1.412606 |
| C26 | H27 | 1.099235 |
| C26 | C28 | 1.404601 |
| C28 | C30 | 1.402712 |
| C28 | H29 | 1.100759 |
| C30 | H31 | 1.100940 |
| C30 | C32 | 1.405902 |
| C32 | C34 | 1.400670 |
| C32 | H33 | 1.101152 |
| C34 | H35 | 1.105619 |
| C36 | C45 | 1.410562 |
| C36 | C37 | 1.411233 |
| C37 | H38 | 1.100610 |
| C37 | C39 | 1.402617 |
| C39 | C41 | 1.405043 |
| C39 | H40 | 1.100737 |
| C41 | H42 | 1.100949 |
| C41 | C43 | 1.403924 |
| C43 | C45 | 1.404223 |
| C43 | H44 | 1.100967 |
| C45 | H46 | 1.106061 |
| C47 | C48 | 1.411588 |
| C47 | C56 | 1.424887 |
| C48 | C49 | 1.399910 |
| C48 | H55 | 1.099886 |
| C49 | C51 | 1.403566 |
| C49 | H50 | 1.100343 |
| C51 | H52 | 1.100782 |
| C51 | C53 | 1.398501 |
| C53 | H54 | 1.099603 |
| C53 | C56 | 1.414090 |
| C56 | C57 | 1.491257 |
| C57 | C66 | 1.436819 |
| C57 | C58 | 1.411186 |
| C58 | C60 | 1.401278 |
| C58 | H59 | 1.098221 |
| C60 | H61 | 1.099917 |
| C60 | C62 | 1.403467 |
| C62 | H63 | 1.101162 |
| C62 | C64 | 1.397746 |
| C64 | H65 | 1.098393 |
| C64 | C66 | 1.422377 |
| C66 | N67 | 1.391960 |
| N67 | C68 | 1.456912 |
| N67 | C72 | 1.445862 |
| C68 | H71 | 1.110217 |
| C68 | H70 | 1.113788 |
| C68 | H69 | 1.113895 |
| C72 | H75 | 1.107792 |
| C72 | H74 | 1.110443 |
| C72 | H73 | 1.117292 |
Solvation input
| CPCM Dielectric | -0.01771241Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2061.18875796 | Eh |
| Nuclear Repulsion | 5525.52650056 | Eh |
| Electronic Energy | -7586.71525852 | Eh |
| One Electron Energy | -13872.44535101 | Eh |
| Two Electron Energy | 6285.73009250 | Eh |
| Potential Energy | -4035.64361922 | Eh |
| Kinetic Energy | 1974.45486126 | Eh |
| Virial Ratio | 2.04392802 | |
| MP2 Energy | -2064.47569605 | Eh |
| Dispersion correction | -0.079637714 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.25364 | -56.16780 | 0.08584 |
| y | 34.44752 | -34.40708 | 0.04043 |
| z | -64.81142 | 63.75144 | -1.05998 |
| μ [Debye] | 2.70502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2061.18875796 | Eh |
| CPCM Dielectric | -0.01771241 | Eh |
| Nuclear Repulsion | 5525.52650056 | Eh |
| MP2 Energy | -2064.47569605 | Eh |
| Dispersion correction | -0.079637714 | Eh |
Report data
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