Title: | /1_1 explsolv_opt_w_b |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/5315 |
Program: | Orca 5.0.4 - RELEASE |
Author: | Martins, Frederico |
Formula: | C45H56BF15N4P4W |
Calculation type: | Geometry optimization |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | P51 | 1.874489 |
C1 | C4 | 1.531822 |
C1 | H3 | 1.100561 |
C1 | H2 | 1.099452 |
C4 | P50 | 1.872638 |
C4 | H6 | 1.100561 |
C4 | H5 | 1.100495 |
C7 | P52 | 1.871967 |
C7 | C10 | 1.530609 |
C7 | H9 | 1.101636 |
C7 | H8 | 1.100037 |
C10 | P53 | 1.872532 |
C10 | H12 | 1.100388 |
C10 | H11 | 1.098402 |
C13 | B34 | 1.656629 |
C13 | C14 | 1.399030 |
C13 | C18 | 1.396177 |
C14 | C15 | 1.392685 |
C14 | F35 | 1.358791 |
C15 | C16 | 1.393207 |
C15 | F36 | 1.348465 |
C16 | C17 | 1.391990 |
C16 | F37 | 1.344005 |
C17 | C18 | 1.396625 |
C17 | F39 | 1.347711 |
C18 | F38 | 1.353122 |
C19 | B34 | 1.642662 |
C19 | C24 | 1.397855 |
C19 | C20 | 1.397740 |
C20 | C21 | 1.395675 |
C20 | F40 | 1.356672 |
C21 | C22 | 1.389480 |
C21 | F41 | 1.346906 |
C22 | C23 | 1.392643 |
C22 | F42 | 1.342598 |
C23 | C24 | 1.390791 |
C23 | F44 | 1.347994 |
C24 | F43 | 1.359089 |
C25 | B34 | 1.644680 |
C25 | C30 | 1.397623 |
C25 | C26 | 1.391726 |
C26 | C27 | 1.395718 |
C26 | F45 | 1.359256 |
C27 | C28 | 1.391681 |
C27 | F46 | 1.349341 |
C28 | C29 | 1.394859 |
C28 | F47 | 1.344342 |
C29 | C30 | 1.392079 |
C29 | F49 | 1.347497 |
C30 | F48 | 1.356122 |
N31 | W33 | 1.931862 |
N31 | N32 | 1.170866 |
N32 | B34 | 1.547427 |
W33 | P52 | 2.468761 |
W33 | P51 | 2.460744 |
W33 | P53 | 2.459346 |
W33 | P50 | 2.457815 |
W33 | N110 | 2.040560 |
P50 | C96 | 1.864256 |
P50 | C103 | 1.850504 |
P51 | C89 | 1.866898 |
P51 | C82 | 1.859844 |
P52 | C54 | 1.859058 |
P52 | C61 | 1.852884 |
P53 | C75 | 1.862506 |
P53 | C68 | 1.848661 |
C54 | C57 | 1.528604 |
C54 | H56 | 1.103497 |
C54 | H55 | 1.100783 |
C57 | H60 | 1.099962 |
C57 | H59 | 1.099144 |
C57 | H58 | 1.096343 |
C61 | C64 | 1.526622 |
C61 | H63 | 1.102306 |
C61 | H62 | 1.097977 |
C64 | H66 | 1.098899 |
C64 | H67 | 1.098277 |
C64 | H65 | 1.096231 |
C68 | C71 | 1.529630 |
C68 | H70 | 1.102365 |
C68 | H69 | 1.096232 |
C71 | H74 | 1.100076 |
C71 | H73 | 1.099846 |
C71 | H72 | 1.098211 |
C75 | C78 | 1.530724 |
C75 | H76 | 1.101710 |
C75 | H77 | 1.100190 |
C78 | H81 | 1.100070 |
C78 | H79 | 1.098853 |
C78 | H80 | 1.096456 |
C82 | C85 | 1.527367 |
C82 | H84 | 1.103244 |
C82 | H83 | 1.102192 |
C85 | H88 | 1.099977 |
C85 | H87 | 1.099499 |
C85 | H86 | 1.095958 |
C89 | C92 | 1.527403 |
C89 | H90 | 1.101288 |
C89 | H91 | 1.099236 |
C92 | H95 | 1.098885 |
C92 | H93 | 1.098584 |
C92 | H94 | 1.093629 |
C96 | C99 | 1.530458 |
C96 | H97 | 1.100535 |
C96 | H98 | 1.100173 |
C99 | H102 | 1.100068 |
C99 | H100 | 1.098979 |
C99 | H101 | 1.096847 |
C103 | C106 | 1.529433 |
C103 | H105 | 1.101325 |
C103 | H104 | 1.098691 |
C106 | H108 | 1.099429 |
C106 | H109 | 1.099337 |
C106 | H107 | 1.097642 |
N110 | N111 | 1.134671 |
H112 | C122 | 1.092295 |
C113 | C117 | 1.506756 |
C113 | H115 | 1.102272 |
C113 | H116 | 1.098625 |
C113 | H114 | 1.098622 |
C117 | C122 | 1.403040 |
C117 | C118 | 1.402936 |
C118 | C119 | 1.397313 |
C118 | H123 | 1.092584 |
C119 | C120 | 1.397472 |
C119 | H124 | 1.091523 |
C120 | C121 | 1.397153 |
C120 | H125 | 1.090812 |
C121 | C122 | 1.396037 |
C121 | H126 | 1.088586 |
CPCM Dielectric | -0.01415920Eh |
Parameters: |
|
Epsilon | 2.4000 |
Refrac | 1.4970 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 2.0400 |
H | 1.3200 |
N | 1.8600 |
W | 2.4000 |
B | 2.3040 |
F | 1.7640 |
P | 2.1600 |
Value | Units | |
---|---|---|
Total Energy | -4924.23781123 | Eh |
Nuclear Repulsion | 15548.72676796 | Eh |
Electronic Energy | -20472.96457918 | Eh |
One Electron Energy | -37818.71864417 | Eh |
Two Electron Energy | 17345.75406498 | Eh |
Potential Energy | -9786.36175293 | Eh |
Kinetic Energy | 4862.12394171 | Eh |
Virial Ratio | 2.01277505 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 127.78790 | -130.74430 | -2.95640 |
y | 272.98950 | -276.74756 | -3.75806 |
z | 19.20779 | -19.85622 | -0.64843 |
μ [Debye] | 12.26500 |
Total Energy | -4924.23781123 | Eh |
CPCM Dielectric | -0.0141592 | Eh |
Nuclear Repulsion | 15548.72676796 | Eh |