GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn21-t4/3e-pcy3-6cn21-t4-orcasp 3e_pcy3_6cn21_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5784 |
| 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 | O2 | 2.020496 |
| Pd1 | O4 | 2.023156 |
| Pd1 | P23 | 2.224389 |
| O2 | H3 | 0.977006 |
| O4 | H6 | 0.977459 |
| H5 | C7 | 1.098798 |
| C7 | C8 | 1.394609 |
| C7 | C9 | 1.433219 |
| C8 | H19 | 1.100420 |
| C8 | C12 | 1.421222 |
| C9 | C10 | 1.392765 |
| C9 | H17 | 1.099134 |
| C10 | H18 | 1.100954 |
| C10 | C11 | 1.424533 |
| C11 | C16 | 1.422476 |
| C11 | C12 | 1.447613 |
| C12 | C13 | 1.426330 |
| C13 | C14 | 1.381757 |
| C13 | H21 | 1.100464 |
| C14 | C15 | 1.433326 |
| C14 | H22 | 1.098855 |
| C15 | C75 | 1.433891 |
| C15 | C16 | 1.396907 |
| C16 | H20 | 1.100013 |
| P23 | C24 | 1.868834 |
| P23 | C41 | 1.860911 |
| P23 | C58 | 1.852936 |
| C24 | C25 | 1.539769 |
| C24 | H37 | 1.114255 |
| C24 | C38 | 1.542540 |
| C25 | H35 | 1.109023 |
| C25 | C26 | 1.534132 |
| C25 | H36 | 1.110972 |
| C26 | H28 | 1.113682 |
| C26 | C29 | 1.532329 |
| C26 | H27 | 1.110139 |
| C29 | C32 | 1.532446 |
| C29 | H30 | 1.110036 |
| C29 | H31 | 1.114055 |
| C32 | H33 | 1.113677 |
| C32 | H34 | 1.110126 |
| C32 | C38 | 1.533434 |
| C38 | H39 | 1.112306 |
| C38 | H40 | 1.109106 |
| C41 | C54 | 1.539683 |
| C41 | C42 | 1.538358 |
| C41 | H57 | 1.115802 |
| C42 | H43 | 1.111677 |
| C42 | C45 | 1.537449 |
| C42 | H44 | 1.108814 |
| C45 | H46 | 1.110290 |
| C45 | H53 | 1.112923 |
| C45 | C47 | 1.533760 |
| C47 | C50 | 1.533810 |
| C47 | H49 | 1.110076 |
| C47 | H48 | 1.113685 |
| C50 | H51 | 1.110162 |
| C50 | H52 | 1.112943 |
| C50 | C54 | 1.534489 |
| C54 | H55 | 1.111995 |
| C54 | H56 | 1.110680 |
| C58 | H71 | 1.113026 |
| C58 | C59 | 1.540515 |
| C58 | C72 | 1.536882 |
| C59 | H61 | 1.110814 |
| C59 | C62 | 1.534405 |
| C59 | H60 | 1.108281 |
| C62 | H63 | 1.110188 |
| C62 | H64 | 1.112511 |
| C62 | C65 | 1.534489 |
| C65 | H70 | 1.110250 |
| C65 | H66 | 1.113938 |
| C65 | C67 | 1.534421 |
| C67 | H69 | 1.110443 |
| C67 | C72 | 1.537236 |
| C67 | H68 | 1.112983 |
| C72 | H74 | 1.110432 |
| C72 | H73 | 1.112639 |
| C75 | N76 | 1.174455 |
Solvation input
| CPCM Dielectric | -0.01699708Eh |
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 | -1800.00381405 | Eh |
| Nuclear Repulsion | 4362.71132160 | Eh |
| Electronic Energy | -6162.71513566 | Eh |
| One Electron Energy | -11194.81849664 | Eh |
| Two Electron Energy | 5032.10336099 | Eh |
| Potential Energy | -3514.43722056 | Eh |
| Kinetic Energy | 1714.43340650 | Eh |
| Virial Ratio | 2.04991177 | |
| MP2 Energy | -1802.89666644 | Eh |
| Dispersion correction | -0.066985207 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 74.13282 | -72.27822 | 1.85460 |
| y | 25.40818 | -27.03505 | -1.62687 |
| z | 79.85735 | -80.12221 | -0.26486 |
| μ [Debye] | 6.30672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.00381405 | Eh |
| CPCM Dielectric | -0.01699708 | Eh |
| Nuclear Repulsion | 4362.7113216 | Eh |
| MP2 Energy | -1802.89666644 | Eh |
| Dispersion correction | -0.066985207 | Eh |
Report data
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