GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-18-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472453 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H21N2O2P2Re |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.501599 |
| C1 | C2 | 1.385887 |
| C1 | N6 | 1.353829 |
| C2 | C3 | 1.404801 |
| C2 | H8 | 1.090199 |
| C3 | C4 | 1.374688 |
| C3 | H7 | 1.093147 |
| C4 | C5 | 1.423258 |
| C4 | H9 | 1.091420 |
| C5 | C10 | 1.421465 |
| C5 | N6 | 1.375066 |
| N6 | Re26 | 2.225009 |
| C10 | P15 | 1.796140 |
| C10 | H11 | 1.096195 |
| C12 | P16 | 1.854272 |
| C12 | H14 | 1.100723 |
| C12 | H13 | 1.104621 |
| P15 | C20 | 1.829144 |
| P15 | C21 | 1.831528 |
| P15 | Re26 | 2.402367 |
| P16 | C22 | 1.828966 |
| P16 | C23 | 1.824778 |
| P16 | Re26 | 2.361591 |
| C17 | O18 | 1.160450 |
| C17 | Re26 | 1.913572 |
| C19 | N27 | 1.183525 |
| C19 | C28 | 1.462240 |
| C20 | H38 | 1.098275 |
| C20 | H39 | 1.101162 |
| C20 | H40 | 1.099670 |
| C21 | H41 | 1.100342 |
| C21 | H43 | 1.098848 |
| C21 | H42 | 1.100525 |
| C22 | H30 | 1.100692 |
| C22 | H29 | 1.099618 |
| C22 | H31 | 1.099445 |
| C23 | H33 | 1.099428 |
| C23 | H32 | 1.099611 |
| C23 | H34 | 1.100772 |
| C24 | O25 | 1.164182 |
| C24 | Re26 | 1.896175 |
| Re26 | N27 | 2.203252 |
| C28 | H37 | 1.099508 |
| C28 | H36 | 1.101414 |
| C28 | H35 | 1.098859 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.28605142 | Eh |
| Nuclear Repulsion | 2472.34628896 | Eh |
| Electronic Energy | -4075.63234037 | Eh |
| One Electron Energy | -7145.30459112 | Eh |
| Two Electron Energy | 3069.67225074 | Eh |
| Potential Energy | -3144.64345743 | Eh |
| Kinetic Energy | 1541.35740602 | Eh |
| Virial Ratio | 2.04017799 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.62831 | 22.50983 | -0.11847 |
| y | 83.21607 | -81.15159 | 2.06448 |
| z | 81.39410 | -80.42596 | 0.96814 |
| μ [Debye] | 5.80366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.28605142 | Eh |
| Dispersion correction | -0.06845033 | Eh |
| Final Single Point Energy | -1603.35807289 | Eh |
| Nuclear Repulsion | 2472.34628896 | Eh |
Report data
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