GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-16-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472451 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H38N5Ta |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.023250 |
| Ta1 | N2 | 2.007796 |
| Ta1 | N3 | 2.031692 |
| Ta1 | N6 | 2.103401 |
| Ta1 | N5 | 2.150499 |
| N2 | C11 | 1.443502 |
| N2 | C7 | 1.441937 |
| N3 | C16 | 1.447622 |
| N3 | C20 | 1.436718 |
| N4 | C28 | 1.446302 |
| N4 | C23 | 1.441761 |
| N5 | C31 | 1.445009 |
| N5 | C52 | 1.355082 |
| N6 | C45 | 1.447001 |
| N6 | C52 | 1.365181 |
| C7 | H10 | 1.108016 |
| C7 | H9 | 1.097434 |
| C7 | H8 | 1.108054 |
| C11 | H13 | 1.108088 |
| C11 | H14 | 1.107656 |
| C11 | H12 | 1.099163 |
| H15 | C16 | 1.099474 |
| C16 | H17 | 1.108333 |
| C16 | H18 | 1.107522 |
| H19 | C20 | 1.108399 |
| C20 | H21 | 1.108096 |
| C20 | H22 | 1.096067 |
| C23 | H25 | 1.095179 |
| C23 | H24 | 1.108384 |
| C23 | H26 | 1.107728 |
| H27 | C28 | 1.108264 |
| C28 | H29 | 1.107688 |
| C28 | H30 | 1.098412 |
| C31 | C37 | 1.525736 |
| C31 | H32 | 1.112636 |
| C31 | C33 | 1.524468 |
| C33 | H34 | 1.097487 |
| C33 | H35 | 1.100661 |
| C33 | H36 | 1.101225 |
| C37 | H39 | 1.099068 |
| C37 | H38 | 1.100060 |
| C37 | H40 | 1.101889 |
| H41 | C42 | 1.100957 |
| C42 | H43 | 1.100576 |
| C42 | H44 | 1.097987 |
| C42 | C45 | 1.527685 |
| C45 | C47 | 1.530282 |
| C45 | H46 | 1.103570 |
| C47 | H49 | 1.101739 |
| C47 | H48 | 1.098775 |
| C47 | H50 | 1.101066 |
| H51 | C52 | 1.098318 |
| C53 | H55 | 1.096219 |
| C53 | C56 | 1.392361 |
| C53 | H54 | 1.091943 |
| C56 | C58 | 1.392109 |
| C56 | H57 | 1.097091 |
| C58 | H59 | 1.094007 |
| C58 | H60 | 1.093784 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.63407987 | Eh |
| Nuclear Repulsion | 2361.14455652 | Eh |
| Electronic Energy | -3322.77863639 | Eh |
| One Electron Energy | -6018.71017852 | Eh |
| Two Electron Energy | 2695.93154213 | Eh |
| Potential Energy | -1875.23929281 | Eh |
| Kinetic Energy | 913.60521294 | Eh |
| Virial Ratio | 2.05257070 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.72799 | 75.22595 | 0.49795 |
| y | 38.93323 | -39.30693 | -0.37370 |
| z | 16.10539 | -15.37462 | 0.73077 |
| μ [Debye] | 2.44016 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.63407987 | Eh |
| Dispersion correction | -0.07999535 | Eh |
| Final Single Point Energy | -961.71901442 | Eh |
| Nuclear Repulsion | 2361.14455652 | Eh |
Report data
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