Title: | /3m-cyjohnphos/3m-cyjohnphos-6omee02-ts-ecrxt-ec1/3m-cyjohnphos-6omee02-ts-ecrxt-ec1-orcasp 3m_cyjohnphos_6omee02_ts_ecrxt_ec1 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5408 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C41H54BO5PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | O15 | 2.141144 |
Pd1 | O25 | 2.004485 |
Pd1 | P27 | 2.240977 |
H2 | C6 | 1.108094 |
H3 | C5 | 1.105920 |
H4 | C5 | 1.109291 |
C5 | C12 | 1.529518 |
C5 | H9 | 1.107941 |
C6 | H7 | 1.108272 |
C6 | H8 | 1.108671 |
C6 | C11 | 1.538923 |
H10 | C13 | 1.108771 |
C11 | C12 | 1.586308 |
C11 | O21 | 1.434485 |
C11 | C13 | 1.528892 |
C12 | C20 | 1.539032 |
C12 | O16 | 1.428704 |
C13 | H14 | 1.109501 |
C13 | H22 | 1.105685 |
O15 | H17 | 0.976704 |
O15 | B19 | 1.551921 |
O16 | B19 | 1.447150 |
H18 | C20 | 1.108592 |
B19 | C62 | 1.627422 |
B19 | O21 | 1.499607 |
C20 | H24 | 1.107203 |
C20 | H23 | 1.107383 |
O25 | H26 | 0.979897 |
P27 | C78 | 1.852392 |
P27 | C28 | 1.857820 |
P27 | C46 | 1.858701 |
C28 | C39 | 1.539355 |
C28 | H61 | 1.113236 |
C28 | C29 | 1.534296 |
C29 | C30 | 1.536422 |
C29 | H31 | 1.109326 |
C29 | H32 | 1.112684 |
C30 | H35 | 1.110436 |
C30 | H34 | 1.112947 |
C30 | C33 | 1.533773 |
C33 | H37 | 1.110158 |
C33 | C36 | 1.534089 |
C33 | H38 | 1.113611 |
C36 | H40 | 1.112638 |
C36 | C39 | 1.534795 |
C36 | H41 | 1.110166 |
C39 | H42 | 1.110072 |
C39 | H43 | 1.112914 |
C44 | H58 | 1.110153 |
C44 | C53 | 1.532133 |
C44 | C45 | 1.531457 |
C44 | H59 | 1.112765 |
C45 | H48 | 1.112797 |
C45 | C46 | 1.539805 |
C45 | H47 | 1.107122 |
C46 | C49 | 1.540173 |
C46 | H60 | 1.108959 |
C49 | C50 | 1.534935 |
C49 | H51 | 1.109620 |
C49 | H52 | 1.110007 |
C50 | C53 | 1.533329 |
C50 | H54 | 1.113968 |
C50 | H55 | 1.110296 |
C53 | H57 | 1.113291 |
C53 | H56 | 1.110491 |
C62 | C64 | 1.434296 |
C62 | C63 | 1.401037 |
C63 | H74 | 1.100538 |
C63 | C67 | 1.422129 |
C64 | H72 | 1.101187 |
C64 | C65 | 1.386154 |
C65 | H73 | 1.102181 |
C65 | C66 | 1.428356 |
C66 | C67 | 1.440255 |
C66 | C71 | 1.425413 |
C67 | C68 | 1.427035 |
C68 | H76 | 1.101167 |
C68 | C69 | 1.382963 |
C69 | C70 | 1.428339 |
C69 | H77 | 1.099869 |
C70 | C71 | 1.394860 |
C70 | O99 | 1.363703 |
C71 | H75 | 1.098651 |
C78 | C79 | 1.424952 |
C78 | C97 | 1.416422 |
C79 | C91 | 1.413463 |
C79 | C80 | 1.497387 |
C80 | C81 | 1.410416 |
C80 | C89 | 1.410617 |
C81 | C82 | 1.403327 |
C81 | H88 | 1.098607 |
C82 | C84 | 1.404169 |
C82 | H83 | 1.100705 |
C84 | C86 | 1.403877 |
C84 | H85 | 1.100523 |
C86 | H87 | 1.100773 |
C86 | C89 | 1.402694 |
C89 | H90 | 1.099590 |
C91 | H92 | 1.100584 |
C91 | C93 | 1.400305 |
C93 | H94 | 1.100619 |
C93 | C95 | 1.401437 |
C95 | H96 | 1.100102 |
C95 | C97 | 1.399412 |
C97 | H98 | 1.101101 |
O99 | C100 | 1.414158 |
C100 | H103 | 1.105870 |
C100 | H101 | 1.113917 |
C100 | H102 | 1.113342 |
CPCM Dielectric | -0.01794397Eh |
Parameters: |
|
Epsilon | 2.2099 |
Refrac | 1.4224 |
Epsilon function type | CPCM |
Radii (Å): |
|
Pd | 2.0200 |
H | 1.2000 |
C | 1.8500 |
O | 2.2940 |
B | 1.9200 |
P | 2.1200 |
Value | Units | |
---|---|---|
Total Energy | -2458.49336558 | Eh |
Nuclear Repulsion | 7852.19719790 | Eh |
Electronic Energy | -10310.69056348 | Eh |
One Electron Energy | -19058.70772353 | Eh |
Two Electron Energy | 8748.01716005 | Eh |
Potential Energy | -4828.94546708 | Eh |
Kinetic Energy | 2370.45210150 | Eh |
Virial Ratio | 2.03714113 | |
MP2 Energy | -2462.52801644 | Eh |
Dispersion correction | -0.099983116 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -49.24520 | 46.76307 | -2.48213 |
y | 33.92947 | -33.92967 | -0.00020 |
z | 111.63821 | -110.06916 | 1.56905 |
μ [Debye] | 7.46393 |
Total Energy | -2458.49336558 | Eh |
CPCM Dielectric | -0.01794397 | Eh |
Nuclear Repulsion | 7852.1971979 | Eh |
MP2 Energy | -2462.52801644 | Eh |
Dispersion correction | -0.099983116 | Eh |