Title: | /9d-mejohnphos/9d-mejohnphos-07-ts-c2-c3 9d-mejohnphos-07-ts-c2-c3-orcasp |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/516 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C24H28BO5PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | O7 | 2.185603 |
Pd1 | P31 | 2.204233 |
Pd1 | C17 | 1.979307 |
O2 | H3 | 0.974180 |
O2 | B4 | 1.493956 |
B4 | O7 | 1.532396 |
B4 | O5 | 1.431532 |
B4 | O6 | 1.488871 |
O5 | H29 | 0.971433 |
O6 | H30 | 0.973675 |
O7 | H8 | 0.978381 |
O9 | H11 | 1.011756 |
O9 | H10 | 0.976352 |
H12 | C14 | 1.101495 |
H13 | C15 | 1.102123 |
C14 | C17 | 1.429971 |
C14 | C15 | 1.388892 |
C15 | C18 | 1.426281 |
H16 | C19 | 1.101674 |
C17 | C20 | 1.391235 |
C18 | C19 | 1.425511 |
C18 | C21 | 1.443143 |
C19 | C22 | 1.387691 |
C20 | C21 | 1.426470 |
C20 | H24 | 1.100993 |
C21 | C25 | 1.426707 |
C22 | C26 | 1.421873 |
C22 | H23 | 1.100665 |
C25 | C26 | 1.387300 |
C25 | H27 | 1.101447 |
C26 | H28 | 1.100885 |
P31 | C57 | 1.840479 |
P31 | C53 | 1.838985 |
P31 | C32 | 1.846687 |
C32 | C51 | 1.411020 |
C32 | C33 | 1.423764 |
C33 | C40 | 1.494571 |
C33 | C34 | 1.409987 |
C34 | H35 | 1.100709 |
C34 | C36 | 1.401980 |
C36 | H37 | 1.100438 |
C36 | C38 | 1.401370 |
C38 | C51 | 1.401526 |
C38 | H39 | 1.100140 |
C40 | C49 | 1.411262 |
C40 | C41 | 1.411089 |
C41 | H48 | 1.100313 |
C41 | C42 | 1.406414 |
C42 | C43 | 1.404945 |
C42 | H47 | 1.101011 |
C43 | C45 | 1.404818 |
C43 | H44 | 1.100716 |
C45 | C49 | 1.403286 |
C45 | H46 | 1.100641 |
C49 | H50 | 1.101089 |
C51 | H52 | 1.098196 |
C53 | H55 | 1.108121 |
C53 | H54 | 1.107207 |
C53 | H56 | 1.106038 |
C57 | H60 | 1.108026 |
C57 | H59 | 1.104274 |
C57 | H58 | 1.106683 |
CPCM Dielectric | -0.01667985Eh |
Parameters: |
|
Epsilon | 2.2099 |
Refrac | 1.4224 |
Epsilon function type | CPCM |
Radii (Å): |
|
Pd | 2.0200 |
O | 2.2940 |
H | 1.2000 |
B | 1.9200 |
C | 1.8500 |
P | 2.1200 |
Value | Units | |
---|---|---|
Total Energy | -1797.31028065 | Eh |
Nuclear Repulsion | 3905.55609846 | Eh |
Electronic Energy | -5702.86637911 | Eh |
One Electron Energy | -10290.00218675 | Eh |
Two Electron Energy | 4587.13580764 | Eh |
Potential Energy | -3509.56047668 | Eh |
Kinetic Energy | 1712.25019604 | Eh |
Virial Ratio | 2.04967737 | |
MP2 Energy | -1800.03108211 | Eh |
Dispersion correction | -0.059800540 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 49.25679 | -48.96977 | 0.28703 |
y | -78.65477 | 76.25290 | -2.40187 |
z | 23.32566 | -24.69915 | -1.37350 |
μ [Debye] | 7.07051 |
Total Energy | -1797.31028065 | Eh |
CPCM Dielectric | -0.01667985 | Eh |
Nuclear Repulsion | 3905.55609846 | Eh |
MP2 Energy | -1800.03108211 | Eh |
Dispersion correction | -0.059800540 | Eh |