Title: | /electrochem frq_opt_bOTf3_re_1_2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4618 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Martins, Frederico |
Formula: | C35H44BClF9N2O9P4ReS3 |
Calculation type: | Single point Minimum |
Method: | DFT ( BP86 ) |
Multiplicity | 2 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
Re1 | P6 | 2.519803 |
Re1 | P5 | 2.514272 |
Re1 | Cl2 | 2.411140 |
Re1 | N7 | 1.825043 |
P3 | C10 | 1.837320 |
P3 | C11 | 1.834190 |
P3 | C9 | 1.820979 |
P4 | C19 | 1.824390 |
P4 | C17 | 1.820233 |
P4 | C18 | 1.818529 |
P5 | C25 | 1.829644 |
P5 | C27 | 1.826656 |
P5 | C26 | 1.816181 |
P6 | C35 | 1.828251 |
P6 | C34 | 1.828063 |
P6 | C33 | 1.823205 |
N7 | N8 | 1.185832 |
N8 | B85 | 1.528586 |
C9 | H43 | 1.097684 |
C9 | H41 | 1.095982 |
C9 | H42 | 1.094892 |
C10 | H44 | 1.097885 |
C10 | H46 | 1.096721 |
C10 | H45 | 1.092509 |
C11 | C16 | 1.404577 |
C11 | C12 | 1.403058 |
C12 | C13 | 1.396911 |
C12 | H47 | 1.089483 |
C13 | C14 | 1.396883 |
C13 | H48 | 1.090869 |
C14 | C15 | 1.397670 |
C14 | H49 | 1.090879 |
C15 | C16 | 1.395527 |
C15 | H50 | 1.090920 |
C16 | H51 | 1.089908 |
C17 | H52 | 1.097167 |
C17 | H53 | 1.093105 |
C17 | H54 | 1.092944 |
C18 | H56 | 1.098120 |
C18 | H55 | 1.095785 |
C18 | H57 | 1.095245 |
C19 | C24 | 1.404549 |
C19 | C20 | 1.403342 |
C20 | C21 | 1.396385 |
C20 | H58 | 1.089560 |
C21 | C22 | 1.397340 |
C21 | H59 | 1.090810 |
C22 | C23 | 1.398358 |
C22 | H60 | 1.090802 |
C23 | C24 | 1.392992 |
C23 | H61 | 1.090173 |
C24 | H62 | 1.085478 |
C25 | H63 | 1.098073 |
C25 | H65 | 1.095524 |
C25 | H64 | 1.093022 |
C26 | H66 | 1.097252 |
C26 | H68 | 1.096372 |
C26 | H67 | 1.095858 |
C27 | C28 | 1.403882 |
C27 | C32 | 1.400320 |
C28 | C29 | 1.394289 |
C28 | H69 | 1.090435 |
C29 | C30 | 1.397838 |
C29 | H70 | 1.091019 |
C30 | C31 | 1.395949 |
C30 | H71 | 1.090926 |
C31 | C32 | 1.396356 |
C31 | H72 | 1.090736 |
C32 | H73 | 1.088595 |
C33 | H75 | 1.097686 |
C33 | H76 | 1.095844 |
C33 | H74 | 1.092730 |
C34 | H79 | 1.098293 |
C34 | H78 | 1.095482 |
C34 | H77 | 1.093010 |
C35 | C40 | 1.403350 |
C35 | C36 | 1.401895 |
C36 | C37 | 1.394919 |
C36 | H80 | 1.088077 |
C37 | C38 | 1.396696 |
C37 | H81 | 1.090579 |
C38 | C39 | 1.396838 |
C38 | H82 | 1.090893 |
C39 | C40 | 1.394061 |
C39 | H83 | 1.090313 |
C40 | H84 | 1.087441 |
B85 | O87 | 1.489258 |
B85 | O91 | 1.485785 |
B85 | O96 | 1.468991 |
S86 | C99 | 1.889985 |
S86 | O87 | 1.574721 |
S86 | O88 | 1.443991 |
S86 | O89 | 1.442502 |
S90 | C98 | 1.883750 |
S90 | O91 | 1.566583 |
S90 | O92 | 1.443502 |
S90 | O93 | 1.442424 |
S94 | C100 | 1.884384 |
S94 | O96 | 1.564480 |
S94 | O97 | 1.446916 |
S94 | O95 | 1.446608 |
C98 | F101 | 1.342950 |
C98 | F102 | 1.342320 |
C98 | F103 | 1.341481 |
C99 | F106 | 1.342564 |
C99 | F105 | 1.341666 |
C99 | F104 | 1.339716 |
C100 | F108 | 1.344071 |
C100 | F107 | 1.339853 |
C100 | F109 | 1.335242 |
CPCM Dielectric | -0.08901489Eh |
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 | -6170.66677183 | Eh |
Nuclear Repulsion | 16067.55258993 | Eh |
Electronic Energy | -22238.21936176 | Eh |
One Electron Energy | -40531.54297761 | Eh |
Two Electron Energy | 18293.32361584 | Eh |
Potential Energy | -12270.84263372 | Eh |
Kinetic Energy | 6100.17586189 | Eh |
Virial Ratio | 2.01155555 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 41.69723 | -45.89379 | -4.19655 |
y | -181.12679 | 189.88111 | 8.75431 |
z | 14.77404 | -13.88800 | 0.88605 |
μ [Debye] | 24.77883 |
Total Energy | -6170.66677183 | Eh |
CPCM Dielectric | -0.08901489 | Eh |
Nuclear Repulsion | 16067.55258993 | Eh |
Zero point vibrational energy | 0.75825921 | Eh |
<S^2> | 0.758 | (expected value: 0.75) |