GENERAL INFO
| Title: | /electrochem frq_opt_bOTf3_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4620 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C35H44BClF9N2O9P4ReS3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P4 | 2.483569 |
| Re1 | P6 | 2.476916 |
| Re1 | P3 | 2.471093 |
| Re1 | Cl2 | 2.469284 |
| Re1 | P5 | 2.466708 |
| Re1 | N7 | 1.796769 |
| P3 | C10 | 1.842569 |
| P3 | C11 | 1.839580 |
| P3 | C9 | 1.824620 |
| P4 | C17 | 1.835610 |
| P4 | C19 | 1.835563 |
| P4 | C18 | 1.826284 |
| P5 | C27 | 1.836982 |
| P5 | C25 | 1.835204 |
| P5 | C26 | 1.822666 |
| P6 | C34 | 1.839409 |
| P6 | C35 | 1.836631 |
| P6 | C33 | 1.827604 |
| N7 | N8 | 1.208521 |
| N8 | B85 | 1.489005 |
| C9 | H43 | 1.097663 |
| C9 | H41 | 1.096367 |
| C9 | H42 | 1.094263 |
| C10 | H44 | 1.097915 |
| C10 | H46 | 1.097087 |
| C10 | H45 | 1.093981 |
| C11 | C16 | 1.404210 |
| C11 | C12 | 1.402888 |
| C12 | C13 | 1.397323 |
| C12 | H47 | 1.089339 |
| C13 | C14 | 1.397258 |
| C13 | H48 | 1.091249 |
| C14 | C15 | 1.397938 |
| C14 | H49 | 1.091106 |
| C15 | C16 | 1.395930 |
| C15 | H50 | 1.091307 |
| C16 | H51 | 1.090907 |
| C17 | H52 | 1.096931 |
| C17 | H53 | 1.094747 |
| C17 | H54 | 1.093164 |
| C18 | H56 | 1.098076 |
| C18 | H55 | 1.095623 |
| C18 | H57 | 1.095621 |
| C19 | C24 | 1.402094 |
| C19 | C20 | 1.401579 |
| C20 | C21 | 1.398247 |
| C20 | H58 | 1.090261 |
| C21 | C22 | 1.396958 |
| C21 | H59 | 1.091270 |
| C22 | C23 | 1.398345 |
| C22 | H60 | 1.091072 |
| C23 | C24 | 1.394047 |
| C23 | H61 | 1.090300 |
| C24 | H62 | 1.086487 |
| C25 | H63 | 1.097967 |
| C25 | H65 | 1.096907 |
| C25 | H64 | 1.094265 |
| C26 | H66 | 1.097460 |
| C26 | H67 | 1.095905 |
| C26 | H68 | 1.095346 |
| C27 | C28 | 1.403998 |
| C27 | C32 | 1.400715 |
| C28 | C29 | 1.395031 |
| C28 | H69 | 1.090849 |
| C29 | C30 | 1.397784 |
| C29 | H70 | 1.091469 |
| C30 | C31 | 1.396295 |
| C30 | H71 | 1.091185 |
| C31 | C32 | 1.396366 |
| C31 | H72 | 1.091087 |
| C32 | H73 | 1.088738 |
| C33 | H75 | 1.097633 |
| C33 | H76 | 1.095782 |
| C33 | H74 | 1.094156 |
| C34 | H79 | 1.098260 |
| C34 | H78 | 1.096632 |
| C34 | H77 | 1.094254 |
| C35 | C40 | 1.403810 |
| C35 | C36 | 1.400393 |
| C36 | C37 | 1.396396 |
| C36 | H80 | 1.088871 |
| C37 | C38 | 1.396260 |
| C37 | H81 | 1.091081 |
| C38 | C39 | 1.397652 |
| C38 | H82 | 1.091172 |
| C39 | C40 | 1.394749 |
| C39 | H83 | 1.090748 |
| C40 | H84 | 1.090133 |
| B85 | O91 | 1.509796 |
| B85 | O87 | 1.505469 |
| B85 | O96 | 1.481063 |
| S86 | C99 | 1.886298 |
| S86 | O87 | 1.562609 |
| S86 | O88 | 1.445853 |
| S86 | O89 | 1.443998 |
| S90 | C98 | 1.882284 |
| S90 | O91 | 1.556638 |
| S90 | O92 | 1.445688 |
| S90 | O93 | 1.444306 |
| S94 | C100 | 1.881564 |
| S94 | O96 | 1.559524 |
| S94 | O97 | 1.447674 |
| S94 | O95 | 1.447226 |
| C98 | F103 | 1.344201 |
| C98 | F102 | 1.343959 |
| C98 | F101 | 1.342085 |
| C99 | F106 | 1.344991 |
| C99 | F104 | 1.341833 |
| C99 | F105 | 1.341517 |
| C100 | F108 | 1.346114 |
| C100 | F107 | 1.341404 |
| C100 | F109 | 1.337834 |
Solvation input
| CPCM Dielectric | -0.03926628Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6170.87009713 | Eh |
| Nuclear Repulsion | 16072.51841689 | Eh |
| Electronic Energy | -22243.38851402 | Eh |
| One Electron Energy | -40597.44514364 | Eh |
| Two Electron Energy | 18354.05662961 | Eh |
| Potential Energy | -12271.30221527 | Eh |
| Kinetic Energy | 6100.43211814 | Eh |
| Virial Ratio | 2.01154639 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.87265 | -45.35047 | -3.47781 |
| y | -179.49595 | 185.92178 | 6.42583 |
| z | 24.90560 | -24.00689 | 0.89871 |
| μ [Debye] | 18.71188 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6170.87009713 | Eh |
| CPCM Dielectric | -0.03926628 | Eh |
| Nuclear Repulsion | 16072.51841689 | Eh |
| Zero point vibrational energy | 0.75759866 | Eh |
| <S^2> | 0 | (expected value: 0) |
Report data
This HTML file
