GENERAL INFO

Title: /DFT/CPPD_N2 CPPD_N2_C01
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504899
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C18H23N2
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 C9 1.467712
N1 H32 1.019177
N1 H43 1.019443
N1 C3 1.526053
N2 C15 1.421420
N2 H37 1.004271
N2 C14 1.362089
C3 C4 1.524556
C3 H21 1.089917
C3 C5 1.521997
C4 H23 1.092002
C4 H22 1.094222
C4 C6 1.529415
C5 H25 1.091015
C5 H24 1.092055
C5 C7 1.528633
C6 H27 1.089748
C6 C8 1.526391
C6 H26 1.097794
C7 H28 1.089750
C7 C8 1.526466
C7 H29 1.098277
C8 H31 1.090036
C8 H30 1.093990
C9 C11 1.385786
C9 C10 1.382286
C10 C12 1.379477
C10 H33 1.084565
C11 C13 1.375530
C11 H34 1.084221
C12 C14 1.403910
C12 H35 1.080238
C13 H36 1.082623
C13 C14 1.407343
C15 C16 1.388171
C15 C17 1.389798
C16 H38 1.083065
C16 C18 1.386514
C17 H39 1.082969
C17 C19 1.385157
C18 C20 1.386110
C18 H40 1.082074
C19 C20 1.387522
C19 H41 1.082203
C20 H42 1.081915

Total SCF energy

Value Units
Total Energy -809.12581860411478 Eh
Nuclear Repulsion 1464.22910003118091 Eh
Electronic Energy -2273.35492251009055 Eh
One Electron Energy -3981.60021236634520 Eh
Two Electron Energy 1708.24528985625489 Eh
Potential Energy -1614.47730708374093 Eh
Kinetic Energy 805.35148847962603 Eh
Virial Ratio 2.00468656254875

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -25.870010274 22.725057790 -3.144952484
y -3.684228975 4.766695156 1.082466181
z -2.072826801 1.848910123 -0.223916678
μ [Debye] 8.473226825

Quadrupole moment

NUC ELEC TOTAL
xx 7620.428839554 -7649.892792182 -29.463952629
yy 890.259413220 -963.311221482 -73.051808262
zz 287.342975836 -370.862422326 -83.519446490
xy -351.891490716 347.377441763 -4.514048954
xz 170.914115703 -169.097261525 1.816854178
yz 144.790774885 -142.104236288 2.686538597
1/3 trace -62.011736
Anisotropy 50.580824

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -809.1258186 Eh
Dispersion correction -0.01933704 Eh
Final Single Point Energy -809.14759883 Eh
Nuclear Repulsion 1464.22910003 Eh
Zero point vibrational energy 0.38411312 Eh
Total enthalpy -808.74518985 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02561191 Eh
Rotational entropy 0.0163464 Eh
Translational entropy 0.02026423 Eh
Final entropy 0.06222254 Eh
Final Gibbs free energy -808.80741239 Eh

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