GENERAL INFO
| Title: | /DFT/77PD 77PD_C0065 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504964 |
| 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 | C17 | 1.352281 |
| N1 | H35 | 1.005226 |
| N1 | C7 | 1.459240 |
| N2 | H59 | 1.018924 |
| N2 | C18 | 1.467896 |
| N2 | C8 | 1.525537 |
| N2 | H36 | 1.019887 |
| C3 | C5 | 1.523016 |
| C3 | H23 | 1.092179 |
| C3 | C7 | 1.530719 |
| C3 | H24 | 1.095938 |
| C4 | H26 | 1.091950 |
| C4 | H25 | 1.091236 |
| C4 | C8 | 1.522418 |
| C4 | C6 | 1.527161 |
| C5 | H28 | 1.094411 |
| C5 | C9 | 1.531217 |
| C5 | H27 | 1.097511 |
| C6 | H30 | 1.092403 |
| C6 | C10 | 1.533585 |
| C6 | H29 | 1.100419 |
| C7 | H31 | 1.092222 |
| C7 | C11 | 1.523773 |
| C8 | H32 | 1.090507 |
| C8 | C12 | 1.517454 |
| C9 | C13 | 1.525989 |
| C9 | H33 | 1.096279 |
| C9 | C14 | 1.526417 |
| C10 | C15 | 1.525490 |
| C10 | C16 | 1.526703 |
| C10 | H34 | 1.095621 |
| C11 | H39 | 1.092923 |
| C11 | H38 | 1.089112 |
| C11 | H37 | 1.089655 |
| C12 | H41 | 1.091395 |
| C12 | H40 | 1.090935 |
| C12 | H42 | 1.088774 |
| C13 | H43 | 1.091832 |
| C13 | H45 | 1.093388 |
| C13 | H44 | 1.090528 |
| C14 | H46 | 1.090292 |
| C14 | H47 | 1.093538 |
| C14 | H48 | 1.090516 |
| C15 | H50 | 1.089986 |
| C15 | H49 | 1.090860 |
| C15 | H51 | 1.093241 |
| C16 | H52 | 1.089841 |
| C16 | H54 | 1.094052 |
| C16 | H53 | 1.091100 |
| C17 | C19 | 1.410708 |
| C17 | C21 | 1.408860 |
| C18 | C22 | 1.383085 |
| C18 | C20 | 1.385290 |
| C19 | H55 | 1.082658 |
| C19 | C20 | 1.374535 |
| C20 | H56 | 1.084179 |
| C21 | C22 | 1.378266 |
| C21 | H57 | 1.078981 |
| C22 | H58 | 1.084550 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80943030001185 | Eh |
| Nuclear Repulsion | 1848.81652754186416 | Eh |
| Electronic Energy | -2742.62596392280147 | Eh |
| One Electron Energy | -4859.31651570133545 | Eh |
| Two Electron Energy | 2116.69055177853397 | Eh |
| Potential Energy | -1783.20793338740077 | Eh |
| Kinetic Energy | 889.39850308738903 | Eh |
| Virial Ratio | 2.00495944978242 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.102386547 | 1.884519741 | 2.986906288 |
| y | 1.116827894 | -1.535822282 | -0.418994388 |
| z | -0.320569539 | -0.468214265 | -0.788783805 |
| μ [Debye] | 7.924275039 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9687.729347956 | -9737.815815433 | -50.086467477 |
| yy | 534.104162036 | -629.940920263 | -95.836758227 |
| zz | 2070.123080568 | -2158.310606340 | -88.187525772 |
| xy | 64.963225682 | -67.165097413 | -2.201871731 |
| xz | 1682.426812302 | -1691.340390390 | -8.913578088 |
| yz | 163.768471511 | -159.145893001 | 4.622578510 |
| 1/3 trace | -78.036917 |
| Anisotropy | 46.028798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.8094303 | Eh |
| Dispersion correction | -0.02807896 | Eh |
| Final Single Point Energy | -893.84059854 | Eh |
| Nuclear Repulsion | 1848.81652754 | Eh |
| Zero point vibrational energy | 0.54910619 | Eh |
| Total enthalpy | -893.26447592 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04215696 | Eh |
| Rotational entropy | 0.01689518 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07950518 | Eh |
| Final Gibbs free energy | -893.34398111 | Eh |
Report data
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