GENERAL INFO
| Title: | /transeff frq_opt_F_bOTf3_mo_-1_1 |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/4513 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C35H44BF10MoN2O9P4S3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | P4 | 2.503468 |
| Mo1 | P6 | 2.499486 |
| Mo1 | P3 | 2.496066 |
| Mo1 | P5 | 2.492208 |
| Mo1 | F2 | 2.095279 |
| Mo1 | N7 | 1.797711 |
| P3 | C10 | 1.857089 |
| P3 | C11 | 1.843631 |
| P3 | C9 | 1.830137 |
| P4 | C17 | 1.843232 |
| P4 | C19 | 1.842636 |
| P4 | C18 | 1.836300 |
| P5 | C25 | 1.847807 |
| P5 | C27 | 1.841578 |
| P5 | C26 | 1.829901 |
| P6 | C34 | 1.842411 |
| P6 | C35 | 1.842370 |
| P6 | C33 | 1.837108 |
| N7 | N8 | 1.255823 |
| N8 | B85 | 1.440191 |
| C9 | H43 | 1.098656 |
| C9 | H42 | 1.097089 |
| C9 | H41 | 1.095840 |
| C10 | H44 | 1.099157 |
| C10 | H46 | 1.097852 |
| C10 | H45 | 1.095659 |
| C11 | C16 | 1.405570 |
| C11 | C12 | 1.402151 |
| C12 | C13 | 1.398822 |
| C12 | H47 | 1.090722 |
| C13 | C14 | 1.397324 |
| C13 | H48 | 1.091641 |
| C14 | C15 | 1.399251 |
| C14 | H49 | 1.091328 |
| C15 | C16 | 1.395957 |
| C15 | H50 | 1.091725 |
| C16 | H51 | 1.092168 |
| C17 | H52 | 1.098403 |
| C17 | H54 | 1.095725 |
| C17 | H53 | 1.094676 |
| C18 | H56 | 1.098623 |
| C18 | H55 | 1.096709 |
| C18 | H57 | 1.096445 |
| C19 | C20 | 1.402609 |
| C19 | C24 | 1.402343 |
| C20 | C21 | 1.398941 |
| C20 | H58 | 1.090412 |
| C21 | C22 | 1.397302 |
| C21 | H59 | 1.091710 |
| C22 | C23 | 1.398861 |
| C22 | H60 | 1.091366 |
| C23 | C24 | 1.394489 |
| C23 | H61 | 1.090785 |
| C24 | H62 | 1.087452 |
| C25 | H63 | 1.099065 |
| C25 | H65 | 1.097655 |
| C25 | H64 | 1.096202 |
| C26 | H66 | 1.098376 |
| C26 | H68 | 1.096394 |
| C26 | H67 | 1.095745 |
| C27 | C28 | 1.404743 |
| C27 | C32 | 1.400012 |
| C28 | C29 | 1.395256 |
| C28 | H69 | 1.093111 |
| C29 | C30 | 1.399199 |
| C29 | H70 | 1.091922 |
| C30 | C31 | 1.396508 |
| C30 | H71 | 1.091454 |
| C31 | C32 | 1.397453 |
| C31 | H72 | 1.091566 |
| C32 | H73 | 1.089664 |
| C33 | H75 | 1.098684 |
| C33 | H76 | 1.096596 |
| C33 | H74 | 1.095811 |
| C34 | H79 | 1.098750 |
| C34 | H78 | 1.096446 |
| C34 | H77 | 1.094956 |
| C35 | C40 | 1.405624 |
| C35 | C36 | 1.400145 |
| C36 | C37 | 1.397509 |
| C36 | H80 | 1.089600 |
| C37 | C38 | 1.396154 |
| C37 | H81 | 1.091546 |
| C38 | C39 | 1.398967 |
| C38 | H82 | 1.091501 |
| C39 | C40 | 1.395025 |
| C39 | H83 | 1.091228 |
| C40 | H84 | 1.093384 |
| B85 | O91 | 1.560591 |
| B85 | O87 | 1.533538 |
| B85 | O96 | 1.503178 |
| S86 | C99 | 1.885057 |
| S86 | O87 | 1.549511 |
| S86 | O88 | 1.448811 |
| S86 | O89 | 1.446319 |
| S90 | C98 | 1.879567 |
| S90 | O91 | 1.539825 |
| S90 | O92 | 1.450065 |
| S90 | O93 | 1.447706 |
| S94 | C100 | 1.879721 |
| S94 | O96 | 1.552882 |
| S94 | O97 | 1.450261 |
| S94 | O95 | 1.448625 |
| C98 | F103 | 1.348241 |
| C98 | F102 | 1.346223 |
| C98 | F101 | 1.342164 |
| C99 | F106 | 1.349048 |
| C99 | F104 | 1.343000 |
| C99 | F105 | 1.342686 |
| C100 | F108 | 1.349261 |
| C100 | F107 | 1.343996 |
| C100 | F109 | 1.340225 |
Solvation input
| CPCM Dielectric | -0.08013226Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Mo | 2.4000 |
| F | 1.7640 |
| P | 2.1600 |
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
| B | 2.3040 |
| S | 2.1600 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5800.48092601 | Eh |
| Nuclear Repulsion | 15534.55938751 | Eh |
| Electronic Energy | -21335.04031352 | Eh |
| One Electron Energy | -39066.40813794 | Eh |
| Two Electron Energy | 17731.36782442 | Eh |
| Potential Energy | -11537.68701257 | Eh |
| Kinetic Energy | 5737.20608656 | Eh |
| Virial Ratio | 2.01102886 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.28267 | 4.50638 | -2.77629 |
| y | -22.24875 | 27.92645 | 5.67770 |
| z | 17.69425 | -16.58718 | 1.10706 |
| μ [Debye] | 16.30909 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5800.48092601 | Eh |
| Final Single Point Energy | -5800.82161668 | |
| CPCM Dielectric | -0.08013226 | Eh |
| Nuclear Repulsion | 15534.55938751 | Eh |
| Zero point vibrational energy | 0.75278093 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -5799.9924557 | Eh |
| Final Gibbs free energy | -5800.16697951 | Eh |
Report data
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