Title: | /2_1 frq_opt_w_al_2cis |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/5311 |
Program: | Orca 5.0.4 - RELEASE |
Author: | Martins, Frederico |
Formula: | C70H64Al2F30N4P4W |
Calculation type: | Single point Minimum |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C66 | 1.528306 |
C1 | H3 | 1.099533 |
C1 | H4 | 1.098031 |
C1 | H2 | 1.096663 |
C5 | P143 | 1.856786 |
C5 | C8 | 1.531772 |
C5 | H7 | 1.099993 |
C5 | H6 | 1.099977 |
C8 | P144 | 1.863305 |
C8 | H10 | 1.100245 |
C8 | H9 | 1.099757 |
C11 | P144 | 1.851117 |
C11 | C14 | 1.529547 |
C11 | H13 | 1.099901 |
C11 | H12 | 1.099746 |
C14 | H16 | 1.099522 |
C14 | H17 | 1.099329 |
C14 | H15 | 1.097785 |
C18 | P144 | 1.844726 |
C18 | C21 | 1.527625 |
C18 | H20 | 1.101446 |
C18 | H19 | 1.100179 |
C21 | H22 | 1.097612 |
C21 | H23 | 1.097568 |
C21 | H24 | 1.097185 |
C25 | P143 | 1.845560 |
C25 | C28 | 1.528121 |
C25 | H26 | 1.101229 |
C25 | H27 | 1.097414 |
C28 | H31 | 1.098899 |
C28 | H29 | 1.097662 |
C28 | H30 | 1.097400 |
C32 | P143 | 1.850564 |
C32 | C35 | 1.529358 |
C32 | H33 | 1.100070 |
C32 | H34 | 1.098641 |
C35 | H37 | 1.099578 |
C35 | H38 | 1.098990 |
C35 | H36 | 1.098799 |
C39 | P141 | 1.854113 |
C39 | C42 | 1.529342 |
C39 | H41 | 1.100736 |
C39 | H40 | 1.100013 |
C42 | P142 | 1.856951 |
C42 | H43 | 1.099754 |
C42 | H44 | 1.099668 |
C45 | P142 | 1.851319 |
C45 | C48 | 1.529438 |
C45 | H46 | 1.100212 |
C45 | H47 | 1.100129 |
C48 | H50 | 1.099757 |
C48 | H51 | 1.098864 |
C48 | H49 | 1.097362 |
C52 | P142 | 1.837521 |
C52 | C55 | 1.525912 |
C52 | H54 | 1.099722 |
C52 | H53 | 1.098233 |
C55 | H56 | 1.098620 |
C55 | H57 | 1.097131 |
C55 | H58 | 1.095607 |
C59 | P141 | 1.853401 |
C59 | C62 | 1.528253 |
C59 | H61 | 1.100895 |
C59 | H60 | 1.096727 |
C62 | H63 | 1.099321 |
C62 | H64 | 1.098947 |
C62 | H65 | 1.098196 |
C66 | P141 | 1.863341 |
C66 | H67 | 1.099857 |
C66 | H68 | 1.099562 |
C69 | Al139 | 1.997026 |
C69 | C74 | 1.391119 |
C69 | C70 | 1.390382 |
C70 | C71 | 1.391048 |
C70 | F109 | 1.365020 |
C71 | C72 | 1.395318 |
C71 | F110 | 1.350123 |
C72 | C73 | 1.394776 |
C72 | F113 | 1.343678 |
C73 | C74 | 1.395646 |
C73 | F112 | 1.346643 |
C74 | F111 | 1.358266 |
C75 | Al139 | 1.999256 |
C75 | C80 | 1.391395 |
C75 | C76 | 1.389088 |
C76 | C77 | 1.391747 |
C76 | F114 | 1.369114 |
C77 | C78 | 1.395951 |
C77 | F115 | 1.350305 |
C78 | C79 | 1.394184 |
C78 | F118 | 1.343767 |
C79 | C80 | 1.395028 |
C79 | F117 | 1.343620 |
C80 | F116 | 1.357719 |
C81 | Al139 | 1.997998 |
C81 | C86 | 1.391520 |
C81 | C82 | 1.391028 |
C82 | C83 | 1.391894 |
C82 | F119 | 1.359723 |
C83 | C84 | 1.395456 |
C83 | F120 | 1.346958 |
C84 | C85 | 1.395397 |
C84 | F123 | 1.343132 |
C85 | C86 | 1.395752 |
C85 | F122 | 1.348237 |
C86 | F121 | 1.359685 |
C87 | Al140 | 2.006417 |
C87 | C92 | 1.390913 |
C87 | C88 | 1.389775 |
C88 | C89 | 1.391929 |
C88 | F124 | 1.364954 |
C89 | C90 | 1.395118 |
C89 | F125 | 1.350195 |
C90 | C91 | 1.395586 |
C90 | F128 | 1.343447 |
C91 | C92 | 1.396313 |
C91 | F127 | 1.347287 |
C92 | F126 | 1.357130 |
C93 | Al140 | 1.993917 |
C93 | C94 | 1.390682 |
C93 | C98 | 1.390189 |
C94 | C95 | 1.393566 |
C94 | F129 | 1.362434 |
C95 | C96 | 1.396272 |
C95 | F130 | 1.347144 |
C96 | C97 | 1.395078 |
C96 | F133 | 1.342968 |
C97 | C98 | 1.394196 |
C97 | F132 | 1.348870 |
C98 | F131 | 1.356316 |
C99 | Al140 | 1.992173 |
C99 | C104 | 1.390500 |
C99 | C100 | 1.390089 |
C100 | C101 | 1.391119 |
C100 | F134 | 1.367054 |
C101 | C102 | 1.396096 |
C101 | F135 | 1.350403 |
C102 | C103 | 1.395010 |
C102 | F138 | 1.343302 |
C103 | C104 | 1.395744 |
C103 | F137 | 1.346108 |
C104 | F136 | 1.357029 |
N105 | W145 | 1.920694 |
N105 | N106 | 1.165106 |
N106 | Al139 | 1.896417 |
N107 | W145 | 1.917389 |
N107 | N108 | 1.164401 |
N108 | Al140 | 1.884722 |
P142 | W145 | 2.494026 |
P143 | W145 | 2.531975 |
P144 | W145 | 2.484628 |
C146 | C156 | 1.403154 |
C146 | C148 | 1.397069 |
C146 | H147 | 1.092496 |
C148 | C150 | 1.397108 |
C148 | H149 | 1.090286 |
C150 | C152 | 1.397354 |
C150 | H151 | 1.090533 |
C152 | C154 | 1.397196 |
C152 | H153 | 1.090300 |
C154 | C156 | 1.403834 |
C154 | H155 | 1.092817 |
C156 | C168 | 1.507064 |
C157 | C159 | 1.398858 |
C157 | C166 | 1.395604 |
C157 | H158 | 1.090592 |
C159 | C161 | 1.395538 |
C159 | H160 | 1.091491 |
C161 | C163 | 1.404489 |
C161 | H162 | 1.092719 |
C163 | C172 | 1.507074 |
C163 | C164 | 1.401217 |
C164 | C166 | 1.397941 |
C164 | H165 | 1.092563 |
C166 | H167 | 1.089452 |
C168 | H171 | 1.102071 |
C168 | H170 | 1.098899 |
C168 | H169 | 1.098483 |
C172 | H175 | 1.100863 |
C172 | H174 | 1.100385 |
C172 | H173 | 1.098122 |
CPCM Dielectric | -0.02960865Eh |
Parameters: |
|
Epsilon | 2.4000 |
Refrac | 1.4970 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 2.0400 |
H | 1.3200 |
N | 1.8600 |
F | 1.7640 |
Al | 2.2080 |
P | 2.1600 |
W | 2.4000 |
Value | Units | |
---|---|---|
Total Energy | -7840.57448895 | Eh |
Nuclear Repulsion | 31895.66458911 | Eh |
Electronic Energy | -39736.23907806 | Eh |
One Electron Energy | -74502.11123071 | Eh |
Two Electron Energy | 34765.87215266 | Eh |
Potential Energy | -15609.49711095 | Eh |
Kinetic Energy | 7768.92262201 | Eh |
Virial Ratio | 2.00922288 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 144.01970 | -143.38597 | 0.63374 |
y | -39.62317 | 41.60027 | 1.97710 |
z | -117.12698 | 127.24006 | 10.11308 |
μ [Debye] | 26.24152 |
Total Energy | -7840.57448895 | Eh |
CPCM Dielectric | -0.02960865 | Eh |
Nuclear Repulsion | 31895.66458911 | Eh |
Zero point vibrational energy | 1.19175441 | Eh |