GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-42-p1 9d-mejohnphos-42-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/482 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C38H38OP2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C4 | 2.042337 |
| Pd1 | O2 | 2.027578 |
| Pd1 | P45 | 2.272300 |
| Pd1 | P21 | 2.370888 |
| O2 | H3 | 0.976250 |
| C4 | C5 | 1.394742 |
| C4 | C6 | 1.430029 |
| C5 | C9 | 1.428285 |
| C5 | H16 | 1.103544 |
| C6 | H14 | 1.101124 |
| C6 | C7 | 1.387439 |
| C7 | C8 | 1.425215 |
| C7 | H15 | 1.102080 |
| C8 | C13 | 1.425392 |
| C8 | C9 | 1.442611 |
| C9 | C10 | 1.426767 |
| C10 | C11 | 1.387565 |
| C10 | H19 | 1.102114 |
| C11 | H20 | 1.100973 |
| C11 | C12 | 1.421917 |
| C12 | H17 | 1.100754 |
| C12 | C13 | 1.387823 |
| C13 | H18 | 1.101789 |
| P21 | C44 | 1.843760 |
| P21 | C22 | 1.852443 |
| P21 | C43 | 1.837709 |
| C22 | C41 | 1.412879 |
| C22 | C23 | 1.428393 |
| C23 | C30 | 1.493212 |
| C23 | C24 | 1.413531 |
| C24 | H25 | 1.100690 |
| C24 | C26 | 1.400584 |
| C26 | H27 | 1.100409 |
| C26 | C28 | 1.400901 |
| C28 | H29 | 1.100510 |
| C28 | C41 | 1.402135 |
| C30 | C31 | 1.410482 |
| C30 | C39 | 1.414170 |
| C31 | C33 | 1.401649 |
| C31 | H32 | 1.103257 |
| C33 | C35 | 1.402779 |
| C33 | H34 | 1.100470 |
| C35 | C37 | 1.404564 |
| C35 | H36 | 1.100531 |
| C37 | H38 | 1.100745 |
| C37 | C39 | 1.401954 |
| C39 | H40 | 1.100969 |
| C41 | H42 | 1.098891 |
| C43 | H78 | 1.107225 |
| C43 | H79 | 1.104327 |
| C43 | H80 | 1.108902 |
| C44 | H77 | 1.107689 |
| C44 | H76 | 1.108456 |
| C44 | H75 | 1.106087 |
| P45 | C46 | 1.848654 |
| P45 | C67 | 1.845446 |
| P45 | C68 | 1.847519 |
| C46 | C65 | 1.410562 |
| C46 | C47 | 1.422433 |
| C47 | C48 | 1.412203 |
| C47 | C54 | 1.492862 |
| C48 | H49 | 1.100795 |
| C48 | C50 | 1.400130 |
| C50 | H51 | 1.100453 |
| C50 | C52 | 1.401224 |
| C52 | C65 | 1.400381 |
| C52 | H53 | 1.100057 |
| C54 | C55 | 1.412533 |
| C54 | C63 | 1.412114 |
| C55 | C57 | 1.402544 |
| C55 | H56 | 1.100990 |
| C57 | H58 | 1.100798 |
| C57 | C59 | 1.404392 |
| C59 | H60 | 1.100721 |
| C59 | C61 | 1.404012 |
| C61 | H62 | 1.100347 |
| C61 | C63 | 1.402866 |
| C63 | H64 | 1.102062 |
| C65 | H66 | 1.097769 |
| C67 | H69 | 1.105911 |
| C67 | H71 | 1.108091 |
| C67 | H70 | 1.108196 |
| C68 | H72 | 1.107624 |
| C68 | H73 | 1.106547 |
| C68 | H74 | 1.104514 |
Solvation input
| CPCM Dielectric | -0.02314478Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2350.99705995 | Eh |
| Nuclear Repulsion | 5868.16391609 | Eh |
| Electronic Energy | -8219.16097604 | Eh |
| One Electron Energy | -14954.64630756 | Eh |
| Two Electron Energy | 6735.48533152 | Eh |
| Potential Energy | -4614.86418594 | Eh |
| Kinetic Energy | 2263.86712599 | Eh |
| Virial Ratio | 2.03848721 | |
| MP2 Energy | -2354.33022615 | Eh |
| Dispersion correction | -0.087095344 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.65280 | 9.82727 | 2.17447 |
| y | 16.65919 | -15.07081 | 1.58838 |
| z | -65.20428 | 63.01089 | -2.19339 |
| μ [Debye] | 8.82784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.99705995 | Eh |
| CPCM Dielectric | -0.02314478 | Eh |
| Nuclear Repulsion | 5868.16391609 | Eh |
| MP2 Energy | -2354.33022615 | Eh |
| Dispersion correction | -0.087095344 | Eh |
Report data
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