GENERAL INFO

Title: Cyprodinil_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285391
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H16N3
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
C1 C2 1.488425
C1 H19 1.091357
C1 H18 1.091275
C1 H20 1.085972
C2 N14 1.364674
C2 C3 1.356990
C3 C4 1.417578
C3 H21 1.079116
C4 C15 1.457267
C4 N5 1.326619
N5 C6 1.322823
C6 N14 1.355591
C6 N7 1.332099
N7 C8 1.433555
N7 H22 1.007621
C8 C9 1.388700
C8 C13 1.388653
C9 C10 1.386300
C9 H23 1.082901
C10 C11 1.387431
C10 H24 1.081779
C11 C12 1.387427
C11 H25 1.081975
C12 C13 1.386308
C12 H26 1.081779
C13 H27 1.082878
N14 H33 1.011242
C15 C16 1.520679
C15 C17 1.520478
C15 H28 1.080354
C16 C17 1.473128
C16 H29 1.080572
C16 H30 1.080169
C17 H31 1.080559
C17 H32 1.080164

Total SCF energy

Value Units
Total Energy -707.21915440 Eh
Nuclear Repulsion 1124.90076186 Eh
Electronic Energy -1832.11991626 Eh
One Electron Energy -3171.05407135 Eh
Two Electron Energy 1338.93415509 Eh
Potential Energy -1410.63917947 Eh
Kinetic Energy 703.42002508 Eh
Virial Ratio 2.00540094
Dispersion correction -0.012389992 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.02010 4.83493 -0.18517
y 3.92568 -2.74855 1.17714
z -0.50531 0.36426 -0.14104
μ [Debye] 3.04998

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -707.2191544 Eh
Final Single Point Energy -707.23374235
Nuclear Repulsion 1124.90076186 Eh
Zero point vibrational energy 0.28086744 Eh
Dispersion correction -0.012389992 Eh
Total enthalpy -706.9369685 Eh
Final Gibbs free energy -706.99515413 Eh

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