Title: | /adducts frq_optTS_bph3_w_-1_1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4638 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Martins, Frederico |
Formula: | C50H59BClN2P4W |
Calculation type: | Single point Minimum |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | -1 |
Atom1 | Atom2 | Distance |
---|---|---|
W1 | Cl3 | 2.602261 |
W1 | P6 | 2.504517 |
W1 | P5 | 2.493356 |
W1 | P7 | 2.479466 |
W1 | P4 | 2.475016 |
W1 | N8 | 1.856533 |
H2 | C15 | 1.098663 |
P4 | C15 | 1.851360 |
P4 | C16 | 1.845215 |
P4 | C14 | 1.838410 |
P5 | C22 | 1.848716 |
P5 | C24 | 1.848178 |
P5 | C23 | 1.843117 |
P6 | C32 | 1.850692 |
P6 | C30 | 1.850092 |
P6 | C31 | 1.835538 |
P7 | C39 | 1.859755 |
P7 | C40 | 1.848963 |
P7 | C38 | 1.846584 |
N8 | N9 | 1.211503 |
N9 | B85 | 1.570333 |
H10 | C15 | 1.096417 |
H11 | C15 | 1.096681 |
H12 | C17 | 1.089443 |
H13 | C18 | 1.091754 |
C14 | H84 | 1.099027 |
C14 | H82 | 1.094480 |
C14 | H83 | 1.093187 |
C16 | C21 | 1.405717 |
C16 | C17 | 1.402139 |
C17 | C18 | 1.398448 |
C18 | C19 | 1.397132 |
C19 | C20 | 1.400243 |
C19 | H46 | 1.091300 |
C20 | C21 | 1.394670 |
C20 | H47 | 1.091714 |
C21 | H48 | 1.092624 |
C22 | H49 | 1.099017 |
C22 | H50 | 1.096116 |
C22 | H51 | 1.093978 |
C23 | H53 | 1.098944 |
C23 | H52 | 1.096141 |
C23 | H54 | 1.095841 |
C24 | C29 | 1.404679 |
C24 | C25 | 1.402743 |
C25 | C26 | 1.399194 |
C25 | H55 | 1.090812 |
C26 | C27 | 1.397637 |
C26 | H56 | 1.091908 |
C27 | C28 | 1.398781 |
C27 | H57 | 1.091452 |
C28 | C29 | 1.394953 |
C28 | H58 | 1.091896 |
C29 | H59 | 1.089275 |
C30 | H60 | 1.098783 |
C30 | H62 | 1.097106 |
C30 | H61 | 1.095284 |
C31 | H63 | 1.098315 |
C31 | H64 | 1.096493 |
C31 | H65 | 1.094737 |
C32 | C33 | 1.404516 |
C32 | C37 | 1.401075 |
C33 | C34 | 1.395759 |
C33 | H66 | 1.092752 |
C34 | C35 | 1.398819 |
C34 | H67 | 1.091969 |
C35 | C36 | 1.396544 |
C35 | H68 | 1.091502 |
C36 | C37 | 1.396998 |
C36 | H69 | 1.091528 |
C37 | H70 | 1.088876 |
C38 | H72 | 1.098295 |
C38 | H71 | 1.096479 |
C38 | H73 | 1.094839 |
C39 | H76 | 1.099176 |
C39 | H74 | 1.097112 |
C39 | H75 | 1.096032 |
C40 | C45 | 1.403031 |
C40 | C41 | 1.401460 |
C41 | C42 | 1.397026 |
C41 | H77 | 1.090415 |
C42 | C43 | 1.397597 |
C42 | H78 | 1.091830 |
C43 | C44 | 1.397991 |
C43 | H79 | 1.091567 |
C44 | C45 | 1.396270 |
C44 | H80 | 1.091963 |
C45 | H81 | 1.091363 |
B85 | C86 | 1.636829 |
B85 | C97 | 1.634575 |
B85 | C108 | 1.632257 |
C86 | C87 | 1.410072 |
C86 | C88 | 1.408267 |
C87 | C89 | 1.397698 |
C87 | H92 | 1.092515 |
C88 | C90 | 1.399002 |
C88 | H93 | 1.090760 |
C89 | C91 | 1.399391 |
C89 | H94 | 1.092900 |
C90 | C91 | 1.397345 |
C90 | H95 | 1.092472 |
C91 | H96 | 1.091901 |
C97 | C99 | 1.408402 |
C97 | C98 | 1.406366 |
C98 | C100 | 1.400909 |
C98 | H103 | 1.093294 |
C99 | C101 | 1.397848 |
C99 | H104 | 1.094441 |
C100 | C102 | 1.397893 |
C100 | H105 | 1.093287 |
C101 | C102 | 1.401085 |
C101 | H106 | 1.093084 |
C102 | H107 | 1.092161 |
C108 | C109 | 1.409419 |
C108 | C110 | 1.407873 |
C109 | C111 | 1.399847 |
C109 | H114 | 1.092703 |
C110 | C112 | 1.398032 |
C110 | H115 | 1.092130 |
C111 | C113 | 1.398610 |
C111 | H116 | 1.093116 |
C112 | C113 | 1.399076 |
C112 | H117 | 1.093020 |
C113 | H118 | 1.092010 |
CPCM Dielectric | -0.07439894Eh |
Parameters: |
|
Epsilon | 9.0800 |
Refrac | 1.4240 |
Epsilon function type | CPCM |
Radii (Å): |
|
W | 2.4000 |
H | 1.3200 |
Cl | 2.1000 |
P | 2.1600 |
N | 1.8600 |
C | 2.0400 |
B | 2.3040 |
Value | Units | |
---|---|---|
Total Energy | -3969.34594195 | Eh |
Nuclear Repulsion | 11234.88727376 | Eh |
Electronic Energy | -15204.23321571 | Eh |
One Electron Energy | -27904.76244904 | Eh |
Two Electron Energy | 12700.52923332 | Eh |
Potential Energy | -7880.58535407 | Eh |
Kinetic Energy | 3911.23941212 | Eh |
Virial Ratio | 2.01485630 |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 57.72644 | -59.46742 | -1.74098 |
y | -182.46263 | 185.11836 | 2.65573 |
z | 31.62910 | -31.51368 | 0.11542 |
μ [Debye] | 8.07686 |
Total Energy | -3969.34594195 | Eh |
CPCM Dielectric | -0.07439894 | Eh |
Nuclear Repulsion | 11234.88727376 | Eh |
Zero point vibrational energy | 0.93353328 | Eh |