GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-16-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472643 |
| 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 | N3 | 2.031645 |
| Ta1 | N4 | 2.024267 |
| Ta1 | N2 | 2.007789 |
| Ta1 | N6 | 2.103201 |
| Ta1 | N5 | 2.151473 |
| N2 | C11 | 1.444755 |
| N2 | C7 | 1.441671 |
| N3 | C20 | 1.436428 |
| N3 | C16 | 1.447569 |
| N4 | C28 | 1.446305 |
| N4 | C23 | 1.442173 |
| N5 | C31 | 1.444609 |
| N5 | C52 | 1.353570 |
| N6 | C45 | 1.446906 |
| N6 | C52 | 1.365331 |
| C7 | H10 | 1.107927 |
| C7 | H9 | 1.097230 |
| C7 | H8 | 1.107899 |
| C11 | H13 | 1.107873 |
| C11 | H14 | 1.107486 |
| C11 | H12 | 1.099496 |
| H15 | C16 | 1.099442 |
| C16 | H17 | 1.108377 |
| C16 | H18 | 1.107624 |
| H19 | C20 | 1.108381 |
| C20 | H22 | 1.096096 |
| C20 | H21 | 1.108161 |
| C23 | H25 | 1.095028 |
| C23 | H24 | 1.108534 |
| C23 | H26 | 1.107640 |
| H27 | C28 | 1.108563 |
| C28 | H29 | 1.107732 |
| C28 | H30 | 1.098070 |
| C31 | C37 | 1.525444 |
| C31 | H32 | 1.112497 |
| C31 | C33 | 1.524632 |
| C33 | H34 | 1.097713 |
| C33 | H35 | 1.100539 |
| C33 | H36 | 1.101257 |
| C37 | H39 | 1.099358 |
| C37 | H38 | 1.100132 |
| C37 | H40 | 1.101921 |
| H41 | C42 | 1.101019 |
| C42 | H43 | 1.100575 |
| C42 | H44 | 1.097746 |
| C42 | C45 | 1.527489 |
| C45 | C47 | 1.530360 |
| C45 | H46 | 1.103639 |
| C47 | H49 | 1.101775 |
| C47 | H48 | 1.099153 |
| C47 | H50 | 1.101032 |
| H51 | C52 | 1.098181 |
| C53 | H54 | 1.091840 |
| C53 | C56 | 1.394212 |
| C53 | H55 | 1.096053 |
| C56 | C58 | 1.392146 |
| C56 | H57 | 1.097151 |
| C58 | H59 | 1.094065 |
| C58 | H60 | 1.093768 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.63882480 | Eh |
| Nuclear Repulsion | 2371.39657542 | Eh |
| Electronic Energy | -3333.03540022 | Eh |
| One Electron Energy | -6039.20323816 | Eh |
| Two Electron Energy | 2706.16783794 | Eh |
| Potential Energy | -1875.29048331 | Eh |
| Kinetic Energy | 913.65165851 | Eh |
| Virial Ratio | 2.05252239 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.01315 | 74.49519 | 0.48204 |
| y | 37.91992 | -38.28087 | -0.36094 |
| z | 15.63409 | -14.88131 | 0.75279 |
| μ [Debye] | 2.45034 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.6388248 | Eh |
| Dispersion correction | -0.0799506 | Eh |
| Final Single Point Energy | -961.7187754 | Eh |
| Nuclear Repulsion | 2371.39657542 | Eh |
| Zero point vibrational energy | 0.53476809 | Eh |
| Total enthalpy | -961.15295998 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04811167 | Eh |
| Rotational entropy | 0.01630883 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.08551763 | Eh |
| Final Gibbs free energy | -961.23847761 | Eh |
Report data
This HTML file
