GENERAL INFO
| Title: | P2_dH_reaction_OTf_Ph3P_O_PPh3_OTf_C38F6H30O5P2S2_hess_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488764 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C38H30F6O5P2S2 |
| Calculation type: | Single point |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | S2 | 1.473080 |
| S2 | C3 | 1.873869 |
| S2 | O7 | 1.570798 |
| C3 | F5 | 1.329371 |
| C3 | F4 | 1.331039 |
| C3 | F6 | 1.332206 |
| P8 | O21 | 1.665697 |
| P8 | C48 | 1.803738 |
| P8 | C9 | 1.809701 |
| P8 | C15 | 1.813658 |
| C9 | C14 | 1.389412 |
| C9 | C10 | 1.391268 |
| C10 | C11 | 1.385813 |
| C10 | H54 | 1.082203 |
| C11 | H55 | 1.081702 |
| C11 | C12 | 1.386947 |
| C12 | H56 | 1.082010 |
| C12 | C13 | 1.386857 |
| C13 | C14 | 1.386042 |
| C13 | H57 | 1.081796 |
| C14 | H58 | 1.081160 |
| C15 | C16 | 1.390215 |
| C15 | C20 | 1.389442 |
| C16 | H59 | 1.082198 |
| C16 | C17 | 1.385191 |
| C17 | H60 | 1.081861 |
| C17 | C18 | 1.387890 |
| C18 | C19 | 1.386201 |
| C18 | H61 | 1.082010 |
| C19 | C20 | 1.387438 |
| C19 | H62 | 1.081752 |
| C20 | H63 | 1.081892 |
| O21 | P22 | 1.679990 |
| P22 | C42 | 1.815579 |
| P22 | C23 | 1.807911 |
| P22 | C29 | 1.809467 |
| C23 | C24 | 1.392269 |
| C23 | C28 | 1.388142 |
| C24 | C25 | 1.384778 |
| C24 | H64 | 1.081811 |
| C25 | H65 | 1.081698 |
| C25 | C26 | 1.387987 |
| C26 | H66 | 1.082026 |
| C26 | C27 | 1.385316 |
| C27 | H67 | 1.081678 |
| C27 | C28 | 1.387284 |
| C28 | H68 | 1.081727 |
| C29 | C34 | 1.389601 |
| C29 | C30 | 1.389129 |
| C30 | H69 | 1.081859 |
| C30 | C31 | 1.385559 |
| C31 | C32 | 1.386760 |
| C31 | H70 | 1.081594 |
| C32 | H71 | 1.081934 |
| C32 | C33 | 1.386689 |
| C33 | H72 | 1.081831 |
| C33 | C34 | 1.385900 |
| C34 | H73 | 1.082381 |
| O35 | S36 | 1.577874 |
| S36 | C37 | 1.906959 |
| S36 | O41 | 1.475382 |
| C37 | F40 | 1.335763 |
| C37 | F39 | 1.323284 |
| C37 | F38 | 1.326493 |
| C42 | C43 | 1.390871 |
| C42 | C47 | 1.390098 |
| C43 | H74 | 1.082107 |
| C43 | C44 | 1.386451 |
| C44 | H75 | 1.081686 |
| C44 | C45 | 1.386900 |
| C45 | H76 | 1.082029 |
| C45 | C46 | 1.387224 |
| C46 | C47 | 1.386473 |
| C46 | H77 | 1.081865 |
| C47 | H78 | 1.081374 |
| C48 | C49 | 1.390763 |
| C48 | C53 | 1.387540 |
| C49 | C50 | 1.385560 |
| C49 | H79 | 1.082289 |
| C50 | H80 | 1.081486 |
| C50 | C51 | 1.387174 |
| C51 | C52 | 1.386055 |
| C51 | H81 | 1.082001 |
| C52 | C53 | 1.384831 |
| C52 | H82 | 1.081420 |
| C53 | H83 | 1.079856 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3913.53655154153603 | Eh |
| Nuclear Repulsion | 9510.57071773219104 | Eh |
| Electronic Energy | -13424.10726927372707 | Eh |
| One Electron Energy | -24345.67600694191424 | Eh |
| Two Electron Energy | 10921.56873766818717 | Eh |
| Potential Energy | -7807.29879221327246 | Eh |
| Kinetic Energy | 3893.76224067173689 | Eh |
| Virial Ratio | 2.00507845873671 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.937978109 | 0.414058491 | -0.523919618 |
| y | -7.021515849 | 5.478871744 | -1.542644105 |
| z | 1.095063022 | -0.909545185 | 0.185517837 |
| μ [Debye] | 4.167819803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3913.53655154 | Eh |
| Dispersion correction | -0.0959157 | Eh |
| Final Single Point Energy | -3913.4679844 | Eh |
| Nuclear Repulsion | 9510.57071773 | Eh |
| Zero point vibrational energy | 0.62281826 | Eh |
| Total enthalpy | -3912.79703159 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07971203 | Eh |
| Rotational entropy | 0.01852068 | Eh |
| Translational entropy | 0.02182812 | Eh |
| Final entropy | 0.12006083 | Eh |
| Final Gibbs free energy | -3912.91709242 | Eh |
Report data
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