GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-16-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472733 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H38N5Ta |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.023930 |
| Ta1 | N2 | 2.007391 |
| Ta1 | N3 | 2.031424 |
| Ta1 | N6 | 2.103401 |
| Ta1 | N5 | 2.151797 |
| N2 | C11 | 1.443497 |
| N2 | C7 | 1.441773 |
| N3 | C16 | 1.447599 |
| N3 | C20 | 1.436664 |
| N4 | C28 | 1.446202 |
| N4 | C23 | 1.441762 |
| N5 | C52 | 1.355266 |
| N5 | C31 | 1.445098 |
| N6 | C45 | 1.446906 |
| N6 | C52 | 1.365523 |
| C7 | H10 | 1.107968 |
| C7 | H9 | 1.097244 |
| C7 | H8 | 1.108068 |
| C11 | H13 | 1.108064 |
| C11 | H14 | 1.107568 |
| C11 | H12 | 1.098985 |
| H15 | C16 | 1.099515 |
| C16 | H17 | 1.108407 |
| C16 | H18 | 1.107516 |
| H19 | C20 | 1.108410 |
| C20 | H21 | 1.108145 |
| C20 | H22 | 1.096149 |
| C23 | H25 | 1.095144 |
| C23 | H24 | 1.108481 |
| C23 | H26 | 1.107834 |
| H27 | C28 | 1.108356 |
| C28 | H29 | 1.107751 |
| C28 | H30 | 1.098308 |
| C31 | C37 | 1.525918 |
| C31 | H32 | 1.112465 |
| C31 | C33 | 1.524398 |
| C33 | H34 | 1.097551 |
| C33 | H35 | 1.100694 |
| C33 | H36 | 1.101167 |
| C37 | H38 | 1.100001 |
| C37 | H40 | 1.101844 |
| C37 | H39 | 1.099268 |
| H41 | C42 | 1.101251 |
| C42 | H43 | 1.100699 |
| C42 | H44 | 1.097800 |
| C42 | C45 | 1.527467 |
| C45 | C47 | 1.530281 |
| C45 | H46 | 1.103632 |
| C47 | H49 | 1.101555 |
| C47 | H48 | 1.098808 |
| C47 | H50 | 1.101071 |
| H51 | C52 | 1.098439 |
| C53 | H55 | 1.096210 |
| C53 | C56 | 1.392455 |
| C53 | H54 | 1.091738 |
| C56 | C58 | 1.392430 |
| C56 | H57 | 1.097022 |
| C58 | H59 | 1.094021 |
| C58 | H60 | 1.093844 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.63903247 | Eh |
| Nuclear Repulsion | 2371.66109674 | Eh |
| Electronic Energy | -3333.30012922 | Eh |
| One Electron Energy | -6039.74343118 | Eh |
| Two Electron Energy | 2706.44330196 | Eh |
| Potential Energy | -1875.29061151 | Eh |
| Kinetic Energy | 913.65157904 | Eh |
| Virial Ratio | 2.05252271 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.86205 | 75.36267 | 0.50062 |
| y | 38.60658 | -38.97841 | -0.37183 |
| z | 16.31074 | -15.57188 | 0.73887 |
| μ [Debye] | 2.45754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.63903247 | Eh |
| Dispersion correction | -0.07996171 | Eh |
| Final Single Point Energy | -961.71899418 | Eh |
| Nuclear Repulsion | 2371.66109674 | Eh |
| Zero point vibrational energy | 0.53479486 | Eh |
| Total enthalpy | -961.15314335 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04816115 | Eh |
| Rotational entropy | 0.01630892 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.0855672 | Eh |
| Final Gibbs free energy | -961.23871055 | Eh |
Report data
This HTML file
