GENERAL INFO
| Title: | /DFT/77PD 77PD_C0215 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504979 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Hail, Mylena |
| Formula: | C20H37N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C7 | 1.459137 |
| N1 | C17 | 1.351988 |
| N1 | H35 | 1.005275 |
| N2 | C8 | 1.533287 |
| N2 | H36 | 1.017996 |
| N2 | C18 | 1.469717 |
| N2 | H59 | 1.019174 |
| C3 | H24 | 1.095946 |
| C3 | C7 | 1.530821 |
| C3 | C5 | 1.523054 |
| C3 | H23 | 1.092164 |
| C4 | C8 | 1.519195 |
| C4 | H25 | 1.092089 |
| C4 | H26 | 1.092030 |
| C4 | C6 | 1.526361 |
| C5 | H28 | 1.094404 |
| C5 | H27 | 1.097509 |
| C5 | C9 | 1.531200 |
| C6 | H30 | 1.100080 |
| C6 | H29 | 1.094472 |
| C6 | C10 | 1.532667 |
| C7 | H31 | 1.092164 |
| C7 | C11 | 1.523745 |
| C8 | C12 | 1.513899 |
| C8 | H32 | 1.093370 |
| C9 | C14 | 1.526403 |
| C9 | H33 | 1.096278 |
| C9 | C13 | 1.525984 |
| C10 | H34 | 1.095510 |
| C10 | C15 | 1.526840 |
| C10 | C16 | 1.525435 |
| C11 | H37 | 1.089632 |
| C11 | H39 | 1.092903 |
| C11 | H38 | 1.089125 |
| C12 | H42 | 1.089375 |
| C12 | H41 | 1.088634 |
| C12 | H40 | 1.091286 |
| C13 | H44 | 1.090534 |
| C13 | H43 | 1.091816 |
| C13 | H45 | 1.093410 |
| C14 | H48 | 1.090293 |
| C14 | H46 | 1.093541 |
| C14 | H47 | 1.090510 |
| C15 | H50 | 1.094201 |
| C15 | H51 | 1.091092 |
| C15 | H49 | 1.089800 |
| C16 | H52 | 1.093225 |
| C16 | H54 | 1.090889 |
| C16 | H53 | 1.089925 |
| C17 | C19 | 1.411428 |
| C17 | C21 | 1.407796 |
| C18 | C20 | 1.387209 |
| C18 | C22 | 1.383341 |
| C19 | C20 | 1.373738 |
| C19 | H55 | 1.082676 |
| C20 | H56 | 1.084151 |
| C21 | H57 | 1.078976 |
| C21 | C22 | 1.378603 |
| C22 | H58 | 1.083535 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80884440578404 | Eh |
| Nuclear Repulsion | 1867.62095114826752 | Eh |
| Electronic Energy | -2761.42979781040231 | Eh |
| One Electron Energy | -4896.91369551688967 | Eh |
| Two Electron Energy | 2135.48389770648737 | Eh |
| Potential Energy | -1783.20505865437508 | Eh |
| Kinetic Energy | 889.39621424859115 | Eh |
| Virial Ratio | 2.00496137726527 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.257811635 | 3.302201143 | 3.044389508 |
| y | -14.370525333 | 16.187131316 | 1.816605983 |
| z | 2.241412745 | -2.626837924 | -0.385425179 |
| μ [Debye] | 9.064251725 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7630.070740783 | -7681.063355165 | -50.992614382 |
| yy | 2172.202065301 | -2257.698946021 | -85.496880719 |
| zz | 1254.210985738 | -1349.607956230 | -95.396970493 |
| xy | 221.718770870 | -216.952855788 | 4.765915082 |
| xz | 1293.598175628 | -1297.239437561 | -3.641261932 |
| yz | 117.117985780 | -121.809204565 | -4.691218786 |
| 1/3 trace | -77.295489 |
| Anisotropy | 42.474608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80884441 | Eh |
| Dispersion correction | -0.02816341 | Eh |
| Final Single Point Energy | -893.84041107 | Eh |
| Nuclear Repulsion | 1867.62095115 | Eh |
| Zero point vibrational energy | 0.54929385 | Eh |
| Total enthalpy | -893.26420203 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04180792 | Eh |
| Rotational entropy | 0.0169124 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07917337 | Eh |
| Final Gibbs free energy | -893.3433754 | Eh |
Report data
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