GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-12-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472447 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C5H11P2Rh |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H18 | 1.113527 |
| C1 | C2 | 1.404391 |
| C1 | Rh6 | 1.935387 |
| C2 | C3 | 1.384584 |
| C2 | H17 | 1.093199 |
| C3 | H15 | 1.092537 |
| C3 | C4 | 1.414575 |
| C4 | H16 | 1.094102 |
| C4 | C5 | 1.376516 |
| C5 | Rh6 | 2.038493 |
| C5 | H19 | 1.100447 |
| Rh6 | P8 | 2.173697 |
| Rh6 | P7 | 2.334375 |
| P7 | H14 | 1.428506 |
| P7 | H12 | 1.426971 |
| P7 | H13 | 1.424919 |
| P8 | H10 | 1.425590 |
| P8 | H9 | 1.424128 |
| P8 | H11 | 1.422139 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -989.44237430 | Eh |
| Nuclear Repulsion | 631.57188164 | Eh |
| Electronic Energy | -1621.01425594 | Eh |
| One Electron Energy | -2659.23300996 | Eh |
| Two Electron Energy | 1038.21875402 | Eh |
| Potential Energy | -1904.88327622 | Eh |
| Kinetic Energy | 915.44090192 | Eh |
| Virial Ratio | 2.08083697 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.29362 | 32.29756 | 1.00395 |
| y | 11.67034 | -10.78622 | 0.88412 |
| z | 21.39717 | -21.09378 | 0.30339 |
| μ [Debye] | 3.48664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -989.4423743 | Eh |
| Dispersion correction | -0.02260241 | Eh |
| Final Single Point Energy | -989.47435596 | Eh |
| Nuclear Repulsion | 631.57188164 | Eh |
Report data
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