GENERAL INFO

Title: Cyprodinil_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285388
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H16N3
Calculation type: Geometry optimization
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
C1 C2 1.489244
C1 H20 1.090696
C1 H19 1.090038
C1 H18 1.086600
C2 C3 1.405874
C2 N14 1.326699
C3 C4 1.367517
C3 H21 1.078969
C4 C15 1.464141
C4 N5 1.359689
N5 C6 1.356544
N5 H33 1.011545
C6 N7 1.332440
C6 N14 1.322361
N7 C8 1.433017
N7 H22 1.007803
C8 C13 1.389179
C8 C9 1.388572
C9 C10 1.386453
C9 H23 1.082811
C10 C11 1.387492
C10 H24 1.081793
C11 C12 1.387485
C11 H25 1.081963
C12 C13 1.386465
C12 H26 1.081811
C13 H27 1.083058
C15 C17 1.514104
C15 C16 1.513973
C15 H28 1.080144
C16 C17 1.482847
C16 H29 1.082849
C16 H30 1.079931
C17 H31 1.082908
C17 H32 1.079920

Total SCF energy

Value Units
Total Energy -707.21442729 Eh
Nuclear Repulsion 1142.93641882 Eh
Electronic Energy -1850.15084611 Eh
One Electron Energy -3206.62350398 Eh
Two Electron Energy 1356.47265787 Eh
Potential Energy -1410.63171702 Eh
Kinetic Energy 703.41728973 Eh
Virial Ratio 2.00539813
Dispersion correction -0.013137491 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.51065 2.80012 -0.71053
y 6.79560 -6.10574 0.68986
z -0.65766 0.59640 -0.06126
μ [Debye] 2.52204

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -707.21442729 Eh
Final Single Point Energy -707.2296793
Nuclear Repulsion 1142.93641882 Eh
Zero point vibrational energy 0.28041037 Eh
Dispersion correction -0.013137491 Eh
Total enthalpy -706.9350124 Eh
Final Gibbs free energy -706.98849608 Eh

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