GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-10-ts-c3-c4/3l-phdavephos-10-ts-c3-c4-orcasp 3l-phdavephos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4350 |
| 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 | C7 | 2.201001 |
| Pd1 | H6 | 1.908080 |
| Pd1 | O4 | 2.114747 |
| Pd1 | P24 | 2.240582 |
| Pd1 | O2 | 2.020169 |
| O2 | H3 | 0.981287 |
| O4 | H5 | 0.979330 |
| H6 | C7 | 1.295908 |
| C7 | C9 | 1.433309 |
| C7 | C8 | 1.399660 |
| C8 | H19 | 1.102733 |
| C8 | C12 | 1.422836 |
| C9 | C10 | 1.384264 |
| C9 | H17 | 1.100855 |
| C10 | C11 | 1.428158 |
| C10 | H18 | 1.101894 |
| C11 | C16 | 1.424147 |
| C11 | C12 | 1.443841 |
| C12 | C13 | 1.425704 |
| C13 | C14 | 1.386487 |
| C13 | H22 | 1.101081 |
| C14 | H23 | 1.100519 |
| C14 | C15 | 1.421220 |
| C15 | C16 | 1.388454 |
| C15 | H20 | 1.100830 |
| C16 | H21 | 1.101442 |
| P24 | C36 | 1.843065 |
| P24 | C47 | 1.848987 |
| P24 | C25 | 1.844052 |
| C25 | C34 | 1.407503 |
| C25 | C26 | 1.410942 |
| C26 | C28 | 1.401134 |
| C26 | H27 | 1.101389 |
| C28 | H29 | 1.100543 |
| C28 | C30 | 1.404309 |
| C30 | C32 | 1.403061 |
| C30 | H31 | 1.100715 |
| C32 | C34 | 1.403794 |
| C32 | H33 | 1.100758 |
| C34 | H35 | 1.099113 |
| C36 | C45 | 1.410346 |
| C36 | C37 | 1.408677 |
| C37 | C39 | 1.403628 |
| C37 | H38 | 1.100111 |
| C39 | C41 | 1.402972 |
| C39 | H40 | 1.100673 |
| C41 | C43 | 1.403625 |
| C41 | H42 | 1.099995 |
| C43 | H44 | 1.099969 |
| C43 | C45 | 1.401165 |
| C45 | H46 | 1.100478 |
| C47 | C48 | 1.416097 |
| C47 | C56 | 1.420134 |
| C48 | C49 | 1.398797 |
| C48 | H55 | 1.100382 |
| C49 | H50 | 1.100400 |
| C49 | C51 | 1.405084 |
| C51 | H52 | 1.100797 |
| C51 | C53 | 1.397824 |
| C53 | H54 | 1.099816 |
| C53 | C56 | 1.415102 |
| C56 | C57 | 1.487857 |
| C57 | C66 | 1.429438 |
| C57 | C58 | 1.408350 |
| C58 | C60 | 1.402255 |
| C58 | H59 | 1.100737 |
| C60 | H61 | 1.099337 |
| C60 | C62 | 1.401205 |
| C62 | H63 | 1.100533 |
| C62 | C64 | 1.400916 |
| C64 | C66 | 1.419618 |
| C64 | H65 | 1.098497 |
| C66 | N67 | 1.396914 |
| N67 | C68 | 1.445971 |
| N67 | C72 | 1.461518 |
| C68 | H70 | 1.109435 |
| C68 | H71 | 1.119574 |
| C68 | H69 | 1.107913 |
| C72 | H73 | 1.111691 |
| C72 | H74 | 1.108003 |
| C72 | H75 | 1.112882 |
Solvation input
| CPCM Dielectric | -0.02126551Eh |
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 | -2061.13997438 | Eh |
| Nuclear Repulsion | 5508.79639176 | Eh |
| Electronic Energy | -7569.93636613 | Eh |
| One Electron Energy | -13837.92271201 | Eh |
| Two Electron Energy | 6267.98634588 | Eh |
| Potential Energy | -4035.57342968 | Eh |
| Kinetic Energy | 1974.43345530 | Eh |
| Virial Ratio | 2.04391463 | |
| MP2 Energy | -2064.43854494 | Eh |
| Dispersion correction | -0.080532124 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.71414 | -3.52388 | 1.19026 |
| y | 91.11365 | -88.80686 | 2.30679 |
| z | 66.45603 | -65.42580 | 1.03024 |
| μ [Debye] | 7.09858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2061.13997438 | Eh |
| CPCM Dielectric | -0.02126551 | Eh |
| Nuclear Repulsion | 5508.79639176 | Eh |
| MP2 Energy | -2064.43854494 | Eh |
| Dispersion correction | -0.080532124 | Eh |
Report data
This HTML file
