GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-9-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472391 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Si2 | 2.470772 |
| Mo1 | N5 | 1.760389 |
| Mo1 | P3 | 2.480043 |
| Mo1 | P4 | 2.483145 |
| Mo1 | O49 | 1.925062 |
| Si2 | C31 | 1.909138 |
| Si2 | H35 | 1.518797 |
| Si2 | H36 | 1.518535 |
| P3 | C15 | 1.826292 |
| P3 | C7 | 1.840397 |
| P3 | C11 | 1.832944 |
| P4 | C19 | 1.839653 |
| P4 | C23 | 1.832417 |
| P4 | C27 | 1.826661 |
| N5 | C37 | 1.362606 |
| H6 | C48 | 1.113254 |
| C7 | H8 | 1.101646 |
| C7 | H9 | 1.100031 |
| C7 | H10 | 1.100293 |
| C11 | H13 | 1.099627 |
| C11 | H12 | 1.101022 |
| C11 | H14 | 1.099600 |
| C15 | H17 | 1.099490 |
| C15 | H16 | 1.100582 |
| C15 | H18 | 1.099459 |
| C19 | H21 | 1.100021 |
| C19 | H20 | 1.101577 |
| C19 | H22 | 1.100027 |
| C23 | H26 | 1.099811 |
| C23 | H25 | 1.099674 |
| C23 | H24 | 1.100974 |
| C27 | H29 | 1.099489 |
| C27 | H28 | 1.100615 |
| C27 | H30 | 1.099416 |
| C31 | H34 | 1.101494 |
| C31 | H33 | 1.100743 |
| C31 | H32 | 1.100804 |
| C37 | C39 | 1.409495 |
| C37 | C40 | 1.410441 |
| C38 | H43 | 1.093146 |
| C38 | C42 | 1.395680 |
| C38 | C39 | 1.390821 |
| C39 | H44 | 1.092241 |
| C40 | H45 | 1.092210 |
| C40 | C41 | 1.389504 |
| C41 | H46 | 1.093075 |
| C41 | C42 | 1.396716 |
| C42 | H47 | 1.092260 |
| C48 | C50 | 1.522973 |
| C48 | C54 | 1.522050 |
| C48 | O49 | 1.381846 |
| C50 | H52 | 1.100825 |
| C50 | H53 | 1.100294 |
| C50 | H51 | 1.102123 |
| C54 | H55 | 1.099499 |
| C54 | H56 | 1.100816 |
| C54 | H57 | 1.101521 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.10191438 | Eh |
| Nuclear Repulsion | 2742.59445068 | Eh |
| Electronic Energy | -4541.69636507 | Eh |
| One Electron Energy | -7952.59951664 | Eh |
| Two Electron Energy | 3410.90315157 | Eh |
| Potential Energy | -3542.13754895 | Eh |
| Kinetic Energy | 1743.03563456 | Eh |
| Virial Ratio | 2.03216588 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.16861 | 4.51382 | 0.34521 |
| y | -2.81361 | 3.26893 | 0.45532 |
| z | 11.50866 | -12.62873 | -1.12006 |
| μ [Debye] | 3.19603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.10191438 | Eh |
| Dispersion correction | -0.08122353 | Eh |
| Final Single Point Energy | -1799.21434252 | Eh |
| Nuclear Repulsion | 2742.59445068 | Eh |
| Zero point vibrational energy | 0.47760807 | Eh |
| Total enthalpy | -1798.70228364 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05658243 | Eh |
| Rotational entropy | 0.01681913 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.09438217 | Eh |
| Final Gibbs free energy | -1798.79666581 | Eh |
Report data
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