GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-9-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472444 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | P4 | 2.495278 |
| Mo1 | O49 | 2.030913 |
| Mo1 | Si2 | 2.513856 |
| Mo1 | H6 | 1.735202 |
| Mo1 | C48 | 2.314454 |
| Mo1 | N5 | 1.783611 |
| Si2 | H36 | 1.517353 |
| Si2 | C31 | 1.907949 |
| Si2 | H35 | 1.513596 |
| P3 | C15 | 1.832769 |
| P3 | C7 | 1.840977 |
| P3 | C11 | 1.836733 |
| P4 | C19 | 1.828860 |
| P4 | C23 | 1.829518 |
| P4 | C27 | 1.823544 |
| N5 | C37 | 1.357418 |
| C7 | H8 | 1.101316 |
| C7 | H10 | 1.098100 |
| C7 | H9 | 1.099589 |
| C11 | H13 | 1.097784 |
| C11 | H14 | 1.100074 |
| C11 | H12 | 1.100614 |
| C15 | H17 | 1.098900 |
| C15 | H16 | 1.100802 |
| C15 | H18 | 1.097689 |
| C19 | H20 | 1.100839 |
| C19 | H21 | 1.099037 |
| C19 | H22 | 1.099649 |
| C23 | H24 | 1.100777 |
| C23 | H25 | 1.099501 |
| C23 | H26 | 1.099692 |
| C27 | H28 | 1.100446 |
| C27 | H30 | 1.099034 |
| C27 | H29 | 1.099480 |
| C31 | H34 | 1.101257 |
| C31 | H33 | 1.101107 |
| C31 | H32 | 1.100941 |
| C37 | C39 | 1.412579 |
| C37 | C40 | 1.413293 |
| C38 | H43 | 1.093267 |
| C38 | C39 | 1.390429 |
| C38 | C42 | 1.396053 |
| C39 | H44 | 1.092358 |
| C40 | H45 | 1.092229 |
| C40 | C41 | 1.389452 |
| C41 | H46 | 1.093215 |
| C41 | C42 | 1.396899 |
| C42 | H47 | 1.092026 |
| C48 | C54 | 1.514725 |
| C48 | C50 | 1.511961 |
| C48 | O49 | 1.325107 |
| C50 | H52 | 1.098528 |
| C50 | H53 | 1.097156 |
| C50 | H51 | 1.105552 |
| C54 | H55 | 1.097190 |
| C54 | H56 | 1.100172 |
| C54 | H57 | 1.104753 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.06318069 | Eh |
| Nuclear Repulsion | 2749.94086946 | Eh |
| Electronic Energy | -4549.00405015 | Eh |
| One Electron Energy | -7967.24835987 | Eh |
| Two Electron Energy | 3418.24430973 | Eh |
| Potential Energy | -3541.93526953 | Eh |
| Kinetic Energy | 1742.87208884 | Eh |
| Virial Ratio | 2.03224051 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.68163 | 26.94801 | 0.26638 |
| y | 8.52686 | -8.17382 | 0.35304 |
| z | 13.03613 | -13.57236 | -0.53623 |
| μ [Debye] | 1.76677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.06318069 | Eh |
| Dispersion correction | -0.08337544 | Eh |
| Final Single Point Energy | -1799.16125405 | Eh |
| Nuclear Repulsion | 2749.94086946 | Eh |
Report data
This HTML file
