Title: | /3m-cyjohnphos/3m-cyjohnphos-6omee13-ts-etrxt-et1/3m-cyjohnphos-6omee13-ts-etrxt-et1-orcasp 3m_cyjohnphos_6omee13_ts_etrxt_et1 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5392 |
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 | 2.119901 |
Pd1 | P27 | 2.206510 |
Pd1 | O25 | 1.987545 |
H2 | C6 | 1.108881 |
H3 | C5 | 1.107735 |
H4 | C5 | 1.106292 |
C5 | H9 | 1.108803 |
C5 | C12 | 1.539038 |
C6 | H8 | 1.108381 |
C6 | H7 | 1.105983 |
C6 | C11 | 1.528329 |
H10 | C13 | 1.108238 |
C11 | O21 | 1.435466 |
C11 | C13 | 1.537668 |
C11 | C12 | 1.589949 |
C12 | C20 | 1.531319 |
C12 | O16 | 1.428971 |
C13 | H22 | 1.108038 |
C13 | H14 | 1.106687 |
O15 | H17 | 0.981040 |
O15 | B19 | 1.566127 |
O16 | B19 | 1.443944 |
H18 | C20 | 1.109342 |
B19 | C62 | 1.626470 |
B19 | O21 | 1.480882 |
C20 | H23 | 1.108279 |
C20 | H24 | 1.105215 |
O25 | H26 | 0.980273 |
P27 | C44 | 1.861742 |
P27 | C78 | 1.845340 |
P27 | C36 | 1.864635 |
C28 | C29 | 1.534051 |
C28 | H43 | 1.112556 |
C28 | C39 | 1.534210 |
C28 | H42 | 1.109992 |
C29 | H31 | 1.110191 |
C29 | C30 | 1.534582 |
C29 | H32 | 1.113715 |
C30 | H35 | 1.110410 |
C30 | H34 | 1.113199 |
C30 | C33 | 1.537046 |
C33 | H38 | 1.110265 |
C33 | H37 | 1.108747 |
C33 | C36 | 1.538552 |
C36 | H60 | 1.111665 |
C36 | C39 | 1.539884 |
C39 | H41 | 1.111776 |
C39 | H40 | 1.107008 |
C44 | C55 | 1.540941 |
C44 | H61 | 1.112983 |
C44 | C45 | 1.540135 |
C45 | H48 | 1.111061 |
C45 | H47 | 1.108793 |
C45 | C46 | 1.536676 |
C46 | H50 | 1.113674 |
C46 | H51 | 1.110295 |
C46 | C49 | 1.533894 |
C49 | H53 | 1.110136 |
C49 | H54 | 1.113494 |
C49 | C52 | 1.533205 |
C52 | C55 | 1.533790 |
C52 | H57 | 1.108853 |
C52 | H56 | 1.113700 |
C55 | H58 | 1.107051 |
C55 | H59 | 1.109253 |
C62 | C63 | 1.397365 |
C62 | C64 | 1.433370 |
C63 | H74 | 1.102948 |
C63 | C67 | 1.428046 |
C64 | C65 | 1.385004 |
C64 | H72 | 1.101895 |
C65 | H73 | 1.102156 |
C65 | C66 | 1.430337 |
C66 | C71 | 1.417905 |
C66 | C67 | 1.444095 |
C67 | C68 | 1.421835 |
C68 | C69 | 1.390099 |
C68 | H76 | 1.101904 |
C69 | C70 | 1.425514 |
C69 | H77 | 1.098155 |
C70 | C71 | 1.396694 |
C70 | O99 | 1.365516 |
C71 | H75 | 1.100340 |
C78 | C97 | 1.411483 |
C78 | C79 | 1.423955 |
C79 | C80 | 1.491533 |
C79 | C91 | 1.409543 |
C80 | C81 | 1.411540 |
C80 | C89 | 1.409962 |
C81 | C82 | 1.403817 |
C81 | H88 | 1.100704 |
C82 | C84 | 1.405105 |
C82 | H83 | 1.099139 |
C84 | C86 | 1.404717 |
C84 | H85 | 1.100557 |
C86 | H87 | 1.100486 |
C86 | C89 | 1.403744 |
C89 | H90 | 1.100750 |
C91 | H92 | 1.100606 |
C91 | C93 | 1.401198 |
C93 | H94 | 1.100353 |
C93 | C95 | 1.400790 |
C95 | C97 | 1.401373 |
C95 | H96 | 1.100230 |
C97 | H98 | 1.097246 |
O99 | C100 | 1.412863 |
C100 | H102 | 1.113656 |
C100 | H101 | 1.106156 |
C100 | H103 | 1.113943 |
CPCM Dielectric | -0.02020427Eh |
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 | -2458.50007026 | Eh |
Nuclear Repulsion | 7745.80958995 | Eh |
Electronic Energy | -10204.30966021 | Eh |
One Electron Energy | -18846.39641114 | Eh |
Two Electron Energy | 8642.08675093 | Eh |
Potential Energy | -4828.92672911 | Eh |
Kinetic Energy | 2370.42665885 | Eh |
Virial Ratio | 2.03715509 | |
MP2 Energy | -2462.53442826 | Eh |
Dispersion correction | -0.098788569 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.22827 | 2.35054 | -2.87773 |
y | -42.34677 | 41.39221 | -0.95456 |
z | 62.80357 | -63.04056 | -0.23698 |
μ [Debye] | 7.73002 |
Total Energy | -2458.50007026 | Eh |
CPCM Dielectric | -0.02020427 | Eh |
Nuclear Repulsion | 7745.80958995 | Eh |
MP2 Energy | -2462.53442826 | Eh |
Dispersion correction | -0.098788569 | Eh |