Title: | /3e-pcy3/3e-pcy3-6omee03-ec1/3e-pcy3-6omee03-ec1-orcasp 3e_pcy3_6omee03_ec1 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5704 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C35H56BO5PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | C80 | 2.325620 |
Pd1 | C79 | 2.277085 |
Pd1 | O25 | 1.987802 |
Pd1 | O15 | 2.132535 |
Pd1 | P27 | 2.284409 |
H2 | C6 | 1.108129 |
H3 | C5 | 1.109343 |
H4 | C5 | 1.108504 |
C5 | H9 | 1.105678 |
C5 | C12 | 1.529523 |
C6 | C11 | 1.538530 |
C6 | H7 | 1.108554 |
C6 | H8 | 1.106419 |
H10 | C13 | 1.109144 |
C11 | C12 | 1.586766 |
C11 | C13 | 1.529107 |
C11 | O21 | 1.432887 |
C12 | O16 | 1.433838 |
C12 | C20 | 1.538302 |
C13 | H14 | 1.108637 |
C13 | H22 | 1.106006 |
O15 | H17 | 0.977494 |
O15 | B19 | 1.581589 |
O16 | B19 | 1.449488 |
H18 | C20 | 1.107462 |
B19 | C79 | 1.642240 |
B19 | O21 | 1.444005 |
C20 | H23 | 1.108552 |
C20 | H24 | 1.107855 |
O25 | H26 | 0.980611 |
P27 | C36 | 1.869802 |
P27 | C44 | 1.869002 |
P27 | C62 | 1.867780 |
C28 | C39 | 1.537124 |
C28 | H43 | 1.111538 |
C28 | H42 | 1.110297 |
C28 | C29 | 1.532963 |
C29 | H31 | 1.110814 |
C29 | H32 | 1.113935 |
C29 | C30 | 1.533102 |
C30 | C33 | 1.534522 |
C30 | H34 | 1.110590 |
C30 | H35 | 1.110114 |
C33 | H38 | 1.111188 |
C33 | H37 | 1.111078 |
C33 | C36 | 1.543913 |
C36 | H76 | 1.110356 |
C36 | C39 | 1.540983 |
C39 | H41 | 1.109705 |
C39 | H40 | 1.108478 |
C44 | H78 | 1.114765 |
C44 | C55 | 1.542632 |
C44 | C45 | 1.545582 |
C45 | C46 | 1.533627 |
C45 | H47 | 1.108113 |
C45 | H48 | 1.109759 |
C46 | H51 | 1.109819 |
C46 | H50 | 1.113294 |
C46 | C49 | 1.533408 |
C49 | H54 | 1.113373 |
C49 | C52 | 1.533462 |
C49 | H53 | 1.110307 |
C52 | H56 | 1.113649 |
C52 | C55 | 1.537171 |
C52 | H57 | 1.110472 |
C55 | H58 | 1.106157 |
C55 | H59 | 1.110982 |
C60 | C61 | 1.533675 |
C60 | H75 | 1.112382 |
C60 | H74 | 1.110271 |
C60 | C69 | 1.532820 |
C61 | H63 | 1.106058 |
C61 | C62 | 1.542819 |
C61 | H64 | 1.111847 |
C62 | H77 | 1.112924 |
C62 | C65 | 1.541383 |
C65 | H68 | 1.110585 |
C65 | C66 | 1.537806 |
C65 | H67 | 1.107034 |
C66 | C69 | 1.532960 |
C66 | H70 | 1.113129 |
C66 | H71 | 1.110598 |
C69 | H72 | 1.110399 |
C69 | H73 | 1.113886 |
C79 | C81 | 1.444736 |
C79 | C80 | 1.420396 |
C80 | C84 | 1.442018 |
C80 | H91 | 1.104419 |
C81 | H89 | 1.100674 |
C81 | C82 | 1.376533 |
C82 | C83 | 1.439922 |
C82 | H90 | 1.102157 |
C83 | C84 | 1.439421 |
C83 | C88 | 1.413222 |
C84 | C85 | 1.414629 |
C85 | H93 | 1.101314 |
C85 | C86 | 1.393306 |
C86 | H94 | 1.097762 |
C86 | C87 | 1.421128 |
C87 | C88 | 1.401213 |
C87 | O95 | 1.361816 |
C88 | H92 | 1.100012 |
O95 | C96 | 1.415937 |
C96 | H97 | 1.113534 |
C96 | H98 | 1.112851 |
C96 | H99 | 1.105614 |
CPCM Dielectric | -0.01616025Eh |
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 | -2231.72532995 | Eh |
Nuclear Repulsion | 6626.42745043 | Eh |
Electronic Energy | -8858.15278038 | Eh |
One Electron Energy | -16305.17632022 | Eh |
Two Electron Energy | 7447.02353984 | Eh |
Potential Energy | -4376.30122217 | Eh |
Kinetic Energy | 2144.57589221 | Eh |
Virial Ratio | 2.04063714 | |
MP2 Energy | -2235.3918036 | Eh |
Dispersion correction | -0.087681195 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -50.97748 | 48.36488 | -2.61260 |
y | -18.09373 | 15.90781 | -2.18593 |
z | -100.26512 | 99.20405 | -1.06107 |
μ [Debye] | 9.06886 |
Total Energy | -2231.72532995 | Eh |
CPCM Dielectric | -0.01616025 | Eh |
Nuclear Repulsion | 6626.42745043 | Eh |
MP2 Energy | -2235.3918036 | Eh |
Dispersion correction | -0.087681195 | Eh |