GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504883
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C18H25N2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C4 1.458334
N1 H44 1.004682
N1 C9 1.351220
N2 H45 1.020028
N2 C12 1.477329
N2 C15 1.482145
N2 H38 1.019970
C3 C5 1.531171
C3 H22 1.094756
C3 H21 1.095632
C3 C4 1.533067
C4 H23 1.093025
C4 C6 1.521087
C5 H24 1.094589
C5 C7 1.527347
C5 C8 1.526279
C6 H26 1.092954
C6 H27 1.088240
C6 H25 1.089784
C7 H29 1.091331
C7 H30 1.090254
C7 H28 1.094214
C8 H33 1.090961
C8 H31 1.090412
C8 H32 1.093170
C9 C10 1.413018
C9 C11 1.407035
C10 C13 1.372050
C10 H34 1.082663
C11 H35 1.079743
C11 C14 1.381091
C12 C13 1.387439
C12 C14 1.379596
C13 H36 1.083574
C14 H37 1.085091
C15 C17 1.379632
C15 C16 1.381635
C16 C18 1.384396
C16 H39 1.082684
C17 H40 1.084323
C17 C19 1.387783
C18 H41 1.081474
C18 C20 1.388984
C19 C20 1.385298
C19 H42 1.081384
C20 H43 1.081679

Total SCF energy

Value Units
Total Energy -810.31880124608836 Eh
Nuclear Repulsion 1470.42080202284410 Eh
Electronic Energy -2280.73960798490498 Eh
One Electron Energy -3995.52966250244071 Eh
Two Electron Energy 1714.79005451753596 Eh
Potential Energy -1616.80762864979533 Eh
Kinetic Energy 806.48882740370698 Eh
Virial Ratio 2.00474894841967

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -27.211160176 29.371973675 2.160813500
y 12.266388545 -14.250072484 -1.983683938
z 10.181176428 -11.434329767 -1.253153340
μ [Debye] 8.107702233

Quadrupole moment

NUC ELEC TOTAL
xx 5971.159614749 -6022.368373972 -51.208759224
yy 1793.416386774 -1857.944671160 -64.528284386
zz 1814.743333610 -1885.842584942 -71.099251332
xy -2458.793100966 2438.830353816 -19.962747151
xz -2592.889485551 2576.914397987 -15.975087564
yz 1352.390744137 -1338.849341442 13.541402696
1/3 trace -62.278765
Anisotropy 53.097668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31880125 Eh
Dispersion correction -0.01955649 Eh
Final Single Point Energy -810.34093384 Eh
Nuclear Repulsion 1470.42080202 Eh
Zero point vibrational energy 0.40233528 Eh
Total enthalpy -809.91776777 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0308858 Eh
Rotational entropy 0.01641837 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06757904 Eh
Final Gibbs free energy -809.98534681 Eh

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