GENERAL INFO

Title: /DFT/DPPD DPPD_C3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504973
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C18H17N2
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 1.481499
N1 H37 1.020045
N1 H25 1.019930
N1 C3 1.478619
N2 C4 1.360935
N2 C10 1.422106
N2 H26 1.004318
C3 C7 1.382530
C3 C5 1.383600
C4 C8 1.405427
C4 C6 1.407266
C5 H21 1.083558
C5 C6 1.376831
C6 H22 1.080283
C7 H23 1.084812
C7 C8 1.377726
C8 H24 1.082455
C9 C13 1.381742
C9 C11 1.379478
C10 C12 1.389711
C10 C14 1.388090
C11 C15 1.387882
C11 H27 1.084310
C12 H28 1.082997
C12 C16 1.385190
C13 C17 1.384263
C13 H29 1.082811
C14 H30 1.083038
C14 C18 1.386503
C15 H31 1.081371
C15 C19 1.385229
C16 H32 1.082175
C16 C20 1.387537
C17 C19 1.389132
C17 H33 1.081465
C18 H34 1.082075
C18 C20 1.386133
C19 H35 1.081671
C20 H36 1.081920

Total SCF energy

Value Units
Total Energy -805.47146723556239 Eh
Nuclear Repulsion 1359.77283751930099 Eh
Electronic Energy -2165.24430952903731 Eh
One Electron Energy -3769.54399353643385 Eh
Two Electron Energy 1604.29968400739676 Eh
Potential Energy -1607.33598475744702 Eh
Kinetic Energy 801.86451752188464 Eh
Virial Ratio 2.00449820341823

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.111703496 -1.966295422 0.145408073
y 1.853144713 1.040069610 2.893214323
z 0.164667749 1.594220421 1.758888170
μ [Debye] 8.614228131

Quadrupole moment

NUC ELEC TOTAL
xx 1227.496809542 -1293.684463632 -66.187654090
yy 5795.529188801 -5836.793611800 -41.264422999
zz 1030.842773270 -1096.330815862 -65.488042591
xy 1498.918343743 -1489.125823955 9.792519788
xz 276.492740267 -272.586716270 3.906023996
yz 1601.428812157 -1585.227036922 16.201775235
1/3 trace -57.646707
Anisotropy 41.535097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -805.47146724 Eh
Dispersion correction -0.01503296 Eh
Final Single Point Energy -805.48897745 Eh
Nuclear Repulsion 1359.77283752 Eh
Zero point vibrational energy 0.31313796 Eh
Total enthalpy -805.15864097 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02406541 Eh
Rotational entropy 0.016358 Eh
Translational entropy 0.02023183 Eh
Final entropy 0.06065524 Eh
Final Gibbs free energy -805.21929621 Eh

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