GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn10-ts-c3-c4/3e-pcy3-6cn10-ts-c3-c4-orcasp 3e_pcy3_6cn10_ts_c3_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5806 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H42NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.213509 |
| Pd1 | O4 | 2.118498 |
| Pd1 | H6 | 1.920727 |
| Pd1 | O2 | 2.007218 |
| Pd1 | P23 | 2.258358 |
| O2 | H3 | 0.979963 |
| O4 | H5 | 0.979718 |
| H6 | C7 | 1.298474 |
| C7 | C8 | 1.399339 |
| C7 | C9 | 1.433745 |
| C8 | H19 | 1.102678 |
| C8 | C12 | 1.423154 |
| C9 | H17 | 1.100628 |
| C9 | C10 | 1.384645 |
| C10 | C11 | 1.429674 |
| C10 | H18 | 1.101406 |
| C11 | C16 | 1.420108 |
| C11 | C12 | 1.444097 |
| C12 | C13 | 1.426690 |
| C13 | H21 | 1.100825 |
| C13 | C14 | 1.382632 |
| C14 | H22 | 1.098865 |
| C14 | C15 | 1.432079 |
| C15 | C16 | 1.399182 |
| C15 | C75 | 1.433897 |
| C16 | H20 | 1.099935 |
| P23 | C24 | 1.873136 |
| P23 | C58 | 1.880397 |
| P23 | C41 | 1.857587 |
| C24 | C25 | 1.541997 |
| C24 | H37 | 1.112987 |
| C24 | C38 | 1.539723 |
| C25 | H35 | 1.110726 |
| C25 | H36 | 1.113440 |
| C25 | C26 | 1.533450 |
| C26 | C29 | 1.532694 |
| C26 | H27 | 1.110309 |
| C26 | H28 | 1.113764 |
| C29 | H30 | 1.110161 |
| C29 | H31 | 1.113031 |
| C29 | C32 | 1.532662 |
| C32 | H34 | 1.110127 |
| C32 | H33 | 1.114134 |
| C32 | C38 | 1.534937 |
| C38 | H40 | 1.109155 |
| C38 | H39 | 1.111088 |
| C41 | H57 | 1.113368 |
| C41 | C42 | 1.537230 |
| C41 | C54 | 1.541351 |
| C42 | H44 | 1.110202 |
| C42 | C45 | 1.537081 |
| C42 | H43 | 1.112556 |
| C45 | H46 | 1.110459 |
| C45 | H53 | 1.113046 |
| C45 | C47 | 1.534285 |
| C47 | H48 | 1.113968 |
| C47 | H49 | 1.110244 |
| C47 | C50 | 1.534613 |
| C50 | C54 | 1.534617 |
| C50 | H52 | 1.112548 |
| C50 | H51 | 1.110270 |
| C54 | H55 | 1.110285 |
| C54 | H56 | 1.108831 |
| C58 | C72 | 1.541847 |
| C58 | C59 | 1.540785 |
| C58 | H71 | 1.113159 |
| C59 | H60 | 1.109184 |
| C59 | H61 | 1.111294 |
| C59 | C62 | 1.534792 |
| C62 | H63 | 1.109978 |
| C62 | C65 | 1.531769 |
| C62 | H64 | 1.110368 |
| C65 | H66 | 1.113559 |
| C65 | H70 | 1.109919 |
| C65 | C67 | 1.531976 |
| C67 | C72 | 1.536633 |
| C67 | H68 | 1.113441 |
| C67 | H69 | 1.110186 |
| C72 | H74 | 1.108042 |
| C72 | H73 | 1.111486 |
| C75 | N76 | 1.174265 |
Solvation input
| CPCM Dielectric | -0.01737125Eh |
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 | -1799.96384285 | Eh |
| Nuclear Repulsion | 4407.16533065 | Eh |
| Electronic Energy | -6207.12917350 | Eh |
| One Electron Energy | -11282.07442940 | Eh |
| Two Electron Energy | 5074.94525590 | Eh |
| Potential Energy | -3514.34956468 | Eh |
| Kinetic Energy | 1714.38572183 | Eh |
| Virial Ratio | 2.04991766 | |
| MP2 Energy | -1802.86555214 | Eh |
| Dispersion correction | -0.067601364 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.36113 | 58.25633 | -1.10479 |
| y | 102.86243 | -102.83135 | 0.03109 |
| z | -110.05756 | 108.76689 | -1.29067 |
| μ [Debye] | 4.31909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.96384285 | Eh |
| CPCM Dielectric | -0.01737125 | Eh |
| Nuclear Repulsion | 4407.16533065 | Eh |
| MP2 Energy | -1802.86555214 | Eh |
| Dispersion correction | -0.067601364 | Eh |
Report data
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