Title: | /NNLA_PES ltang_es_w_b |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/5321 |
Program: | Orca 5.0.4 - RELEASE |
Author: | Martins, Frederico |
Formula: | C45H56BF15N4P4W |
Calculation type: | Geometry optimization Restricted |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | P51 | 1.871473 |
C1 | C4 | 1.531592 |
C1 | H3 | 1.100556 |
C1 | H2 | 1.099472 |
C4 | P50 | 1.870356 |
C4 | H5 | 1.100601 |
C4 | H6 | 1.100473 |
C7 | P52 | 1.870904 |
C7 | C10 | 1.530336 |
C7 | H9 | 1.101715 |
C7 | H8 | 1.099962 |
C10 | P53 | 1.872673 |
C10 | H12 | 1.100352 |
C10 | H11 | 1.100275 |
C13 | B34 | 1.655695 |
C13 | C18 | 1.397269 |
C13 | C14 | 1.397050 |
C14 | C15 | 1.392730 |
C14 | F35 | 1.357384 |
C15 | C16 | 1.393093 |
C15 | F36 | 1.348484 |
C16 | C17 | 1.392174 |
C16 | F37 | 1.343864 |
C17 | C18 | 1.396583 |
C17 | F39 | 1.347688 |
C18 | F38 | 1.352842 |
C19 | B34 | 1.646390 |
C19 | C24 | 1.398203 |
C19 | C20 | 1.396117 |
C20 | C21 | 1.396538 |
C20 | F40 | 1.356094 |
C21 | C22 | 1.390171 |
C21 | F41 | 1.346807 |
C22 | C23 | 1.393171 |
C22 | F42 | 1.342986 |
C23 | C24 | 1.390161 |
C23 | F44 | 1.348837 |
C24 | F43 | 1.361197 |
C25 | B34 | 1.639474 |
C25 | C30 | 1.397319 |
C25 | C26 | 1.393543 |
C26 | C27 | 1.396401 |
C26 | F45 | 1.359475 |
C27 | C28 | 1.391838 |
C27 | F46 | 1.349042 |
C28 | C29 | 1.395003 |
C28 | F47 | 1.344234 |
C29 | C30 | 1.391801 |
C29 | F49 | 1.347333 |
C30 | F48 | 1.355413 |
N31 | W33 | 1.928507 |
N31 | N32 | 1.167001 |
N32 | B34 | 1.534929 |
W33 | P52 | 2.468267 |
W33 | P51 | 2.465548 |
W33 | P53 | 2.459093 |
W33 | P50 | 2.458990 |
W33 | N110 | 2.040327 |
P50 | C96 | 1.862622 |
P50 | C103 | 1.852350 |
P51 | C89 | 1.853696 |
P51 | C82 | 1.852761 |
P52 | C54 | 1.855888 |
P52 | C61 | 1.854261 |
P53 | C75 | 1.863287 |
P53 | C68 | 1.847918 |
C54 | C57 | 1.528450 |
C54 | H56 | 1.103283 |
C54 | H55 | 1.101336 |
C57 | H60 | 1.099779 |
C57 | H59 | 1.099278 |
C57 | H58 | 1.096769 |
C61 | C64 | 1.526196 |
C61 | H63 | 1.102470 |
C61 | H62 | 1.097702 |
C64 | H66 | 1.099135 |
C64 | H67 | 1.098559 |
C64 | H65 | 1.095684 |
C68 | C71 | 1.529932 |
C68 | H70 | 1.102231 |
C68 | H69 | 1.095775 |
C71 | H74 | 1.100090 |
C71 | H73 | 1.099738 |
C71 | H72 | 1.098359 |
C75 | C78 | 1.530793 |
C75 | H76 | 1.101299 |
C75 | H77 | 1.100264 |
C78 | H81 | 1.100117 |
C78 | H79 | 1.098931 |
C78 | H80 | 1.096432 |
C82 | C85 | 1.528965 |
C82 | H83 | 1.102212 |
C82 | H84 | 1.101536 |
C85 | H88 | 1.099829 |
C85 | H87 | 1.099620 |
C85 | H86 | 1.096451 |
C89 | C92 | 1.528603 |
C89 | H90 | 1.099850 |
C89 | H91 | 1.098503 |
C92 | H95 | 1.099789 |
C92 | H94 | 1.099329 |
C92 | H93 | 1.098440 |
C96 | C99 | 1.530546 |
C96 | H98 | 1.100302 |
C96 | H97 | 1.100279 |
C99 | H102 | 1.100021 |
C99 | H100 | 1.098958 |
C99 | H101 | 1.097045 |
C103 | C106 | 1.529355 |
C103 | H105 | 1.100934 |
C103 | H104 | 1.099563 |
C106 | H109 | 1.099720 |
C106 | H108 | 1.099250 |
C106 | H107 | 1.097456 |
N110 | N111 | 1.134960 |
H112 | C122 | 1.092357 |
C113 | C117 | 1.506919 |
C113 | H115 | 1.102120 |
C113 | H114 | 1.098922 |
C113 | H116 | 1.098379 |
C117 | C122 | 1.403508 |
C117 | C118 | 1.402396 |
C118 | C119 | 1.397763 |
C118 | H123 | 1.092480 |
C119 | C120 | 1.396970 |
C119 | H124 | 1.091526 |
C120 | C121 | 1.397643 |
C120 | H125 | 1.090829 |
C121 | C122 | 1.395579 |
C121 | H126 | 1.088793 |
CPCM Dielectric | -0.01367523Eh |
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 | -4924.34955252 | Eh |
Nuclear Repulsion | 15712.57263133 | Eh |
Electronic Energy | -20636.92218385 | Eh |
One Electron Energy | -38147.13002674 | Eh |
Two Electron Energy | 17510.20784289 | Eh |
Potential Energy | -9787.08691270 | Eh |
Kinetic Energy | 4862.73736018 | Eh |
Virial Ratio | 2.01267027 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 111.13515 | -113.73528 | -2.60014 |
y | 279.58002 | -283.22207 | -3.64206 |
z | 29.70167 | -30.37706 | -0.67539 |
μ [Debye] | 11.50327 |
Total Energy | -4924.34955252 | Eh |
CPCM Dielectric | -0.01367523 | Eh |
Nuclear Repulsion | 15712.57263133 | Eh |