Title: | /adducts frq_optTS_bOTf3_re_0_1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4641 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Martins, Frederico |
Formula: | C35H44BClF9N2O9P4ReS3 |
Calculation type: | Single point |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Re1 | P4 | 2.483323 |
Re1 | P6 | 2.477042 |
Re1 | P3 | 2.471396 |
Re1 | Cl2 | 2.469257 |
Re1 | P5 | 2.466548 |
Re1 | N7 | 1.796805 |
P3 | C10 | 1.842570 |
P3 | C11 | 1.839960 |
P3 | C9 | 1.824681 |
P4 | C19 | 1.835645 |
P4 | C17 | 1.834875 |
P4 | C18 | 1.826082 |
P5 | C27 | 1.837016 |
P5 | C25 | 1.835247 |
P5 | C26 | 1.822607 |
P6 | C34 | 1.839437 |
P6 | C35 | 1.836637 |
P6 | C33 | 1.827596 |
N7 | N8 | 1.208453 |
N8 | B85 | 1.489178 |
C9 | H43 | 1.097658 |
C9 | H41 | 1.096411 |
C9 | H42 | 1.094313 |
C10 | H44 | 1.097917 |
C10 | H46 | 1.097080 |
C10 | H45 | 1.093956 |
C11 | C16 | 1.404221 |
C11 | C12 | 1.402957 |
C12 | C13 | 1.397348 |
C12 | H47 | 1.089364 |
C13 | C14 | 1.397226 |
C13 | H48 | 1.091247 |
C14 | C15 | 1.397925 |
C14 | H49 | 1.091105 |
C15 | C16 | 1.395936 |
C15 | H50 | 1.091308 |
C16 | H51 | 1.090884 |
C17 | H52 | 1.097042 |
C17 | H53 | 1.094609 |
C17 | H54 | 1.093170 |
C18 | H56 | 1.098059 |
C18 | H55 | 1.095668 |
C18 | H57 | 1.095602 |
C19 | C24 | 1.402142 |
C19 | C20 | 1.401615 |
C20 | C21 | 1.398228 |
C20 | H58 | 1.090249 |
C21 | C22 | 1.396914 |
C21 | H59 | 1.091270 |
C22 | C23 | 1.398365 |
C22 | H60 | 1.091077 |
C23 | C24 | 1.394084 |
C23 | H61 | 1.090326 |
C24 | H62 | 1.086509 |
C25 | H63 | 1.097973 |
C25 | H65 | 1.096916 |
C25 | H64 | 1.094318 |
C26 | H66 | 1.097459 |
C26 | H67 | 1.095903 |
C26 | H68 | 1.095317 |
C27 | C28 | 1.404014 |
C27 | C32 | 1.400717 |
C28 | C29 | 1.395030 |
C28 | H69 | 1.090844 |
C29 | C30 | 1.397790 |
C29 | H70 | 1.091468 |
C30 | C31 | 1.396283 |
C30 | H71 | 1.091186 |
C31 | C32 | 1.396365 |
C31 | H72 | 1.091091 |
C32 | H73 | 1.088730 |
C33 | H75 | 1.097636 |
C33 | H76 | 1.095805 |
C33 | H74 | 1.094149 |
C34 | H79 | 1.098257 |
C34 | H78 | 1.096627 |
C34 | H77 | 1.094258 |
C35 | C40 | 1.403817 |
C35 | C36 | 1.400402 |
C36 | C37 | 1.396383 |
C36 | H80 | 1.088869 |
C37 | C38 | 1.396257 |
C37 | H81 | 1.091077 |
C38 | C39 | 1.397650 |
C38 | H82 | 1.091168 |
C39 | C40 | 1.394755 |
C39 | H83 | 1.090738 |
C40 | H84 | 1.090153 |
B85 | O91 | 1.509723 |
B85 | O87 | 1.505241 |
B85 | O96 | 1.481136 |
S86 | C99 | 1.886439 |
S86 | O87 | 1.562802 |
S86 | O88 | 1.445804 |
S86 | O89 | 1.443992 |
S90 | C98 | 1.882400 |
S90 | O91 | 1.556601 |
S90 | O92 | 1.445692 |
S90 | O93 | 1.444363 |
S94 | C100 | 1.881573 |
S94 | O96 | 1.559595 |
S94 | O97 | 1.447712 |
S94 | O95 | 1.447202 |
C98 | F103 | 1.344150 |
C98 | F102 | 1.343969 |
C98 | F101 | 1.342039 |
C99 | F106 | 1.345072 |
C99 | F104 | 1.341740 |
C99 | F105 | 1.341494 |
C100 | F108 | 1.346104 |
C100 | F107 | 1.341430 |
C100 | F109 | 1.337786 |
CPCM Dielectric | -0.03930831Eh |
Parameters: |
|
Epsilon | 9.0800 |
Refrac | 1.4240 |
Epsilon function type | CPCM |
Radii (Å): |
|
Re | 2.4000 |
Cl | 2.1000 |
P | 2.1600 |
N | 1.8600 |
C | 2.0400 |
H | 1.3200 |
B | 2.3040 |
S | 2.1600 |
O | 1.8240 |
F | 1.7640 |
Value | Units | |
---|---|---|
Total Energy | -6170.87023227 | Eh |
Nuclear Repulsion | 16069.54836248 | Eh |
Electronic Energy | -22240.41859475 | Eh |
One Electron Energy | -40591.51040272 | Eh |
Two Electron Energy | 18351.09180797 | Eh |
Potential Energy | -12271.30181676 | Eh |
Kinetic Energy | 6100.43158449 | Eh |
Virial Ratio | 2.01154650 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 41.83076 | -45.30664 | -3.47588 |
y | -179.42313 | 185.85606 | 6.43293 |
z | 24.89847 | -24.00767 | 0.89080 |
μ [Debye] | 18.72286 |
Total Energy | -6170.87023227 | Eh |
CPCM Dielectric | -0.03930831 | Eh |
Nuclear Repulsion | 16069.54836248 | Eh |
Zero point vibrational energy | 0.75746753 | Eh |