Title: | /9d-mejohnphos/9d-mejohnphos-19-t3 9d-mejohnphos-19-t3-orcasp |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/492 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C24H25O2PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | C7 | 2.019838 |
Pd1 | O4 | 2.208309 |
Pd1 | O2 | 1.986316 |
Pd1 | P24 | 2.356559 |
O2 | H3 | 0.977370 |
O4 | H5 | 0.983835 |
O4 | H6 | 0.986717 |
C7 | C9 | 1.433999 |
C7 | C8 | 1.395631 |
C8 | H19 | 1.103417 |
C8 | C12 | 1.427451 |
C9 | C10 | 1.390803 |
C9 | H17 | 1.105169 |
C10 | C11 | 1.424355 |
C10 | H18 | 1.102551 |
C11 | C16 | 1.426126 |
C11 | C12 | 1.444329 |
C12 | C13 | 1.427517 |
C13 | C14 | 1.386912 |
C13 | H22 | 1.101717 |
C14 | C15 | 1.422352 |
C14 | H23 | 1.100936 |
C15 | H20 | 1.100665 |
C15 | C16 | 1.387041 |
C16 | H21 | 1.101760 |
P24 | C25 | 1.848866 |
P24 | C50 | 1.849985 |
P24 | C46 | 1.835671 |
C25 | C26 | 1.421066 |
C25 | C44 | 1.409425 |
C26 | C27 | 1.496000 |
C26 | C38 | 1.409279 |
C27 | C36 | 1.414276 |
C27 | C28 | 1.409623 |
C28 | C30 | 1.406524 |
C28 | H29 | 1.100851 |
C30 | H31 | 1.100712 |
C30 | C32 | 1.408633 |
C32 | C34 | 1.405043 |
C32 | H33 | 1.100819 |
C34 | H35 | 1.099695 |
C34 | C36 | 1.404632 |
C36 | H37 | 1.099555 |
C38 | C40 | 1.401982 |
C38 | H39 | 1.100738 |
C40 | H41 | 1.100505 |
C40 | C42 | 1.401665 |
C42 | H43 | 1.100565 |
C42 | C44 | 1.402146 |
C44 | H45 | 1.099323 |
C46 | H47 | 1.107819 |
C46 | H48 | 1.107472 |
C46 | H49 | 1.107865 |
C50 | H53 | 1.106689 |
C50 | H51 | 1.108113 |
C50 | H52 | 1.107954 |
CPCM Dielectric | -0.01657625Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -1545.35354608 | Eh |
Nuclear Repulsion | 3004.44487602 | Eh |
Electronic Energy | -4549.79842210 | Eh |
One Electron Energy | -8143.11352669 | Eh |
Two Electron Energy | 3593.31510459 | Eh |
Potential Energy | -3006.23636164 | Eh |
Kinetic Energy | 1460.88281556 | Eh |
Virial Ratio | 2.05782170 | |
MP2 Energy | -1547.69225014 | Eh |
Dispersion correction | -0.051288748 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 58.57574 | -57.58626 | 0.98948 |
y | 35.86448 | -37.34793 | -1.48345 |
z | 14.37636 | -12.32939 | 2.04698 |
μ [Debye] | 6.90031 |
Total Energy | -1545.35354608 | Eh |
CPCM Dielectric | -0.01657625 | Eh |
Nuclear Repulsion | 3004.44487602 | Eh |
MP2 Energy | -1547.69225014 | Eh |
Dispersion correction | -0.051288748 | Eh |