GENERAL INFO

Title: Cyprodinil_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285390
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H16N3
Calculation type: Geometry optimization Minimum
Method: ( 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 1.488792
C1 H19 1.091302
C1 H18 1.091294
C1 H20 1.086027
C2 N14 1.365323
C2 C3 1.355741
C3 C4 1.420339
C3 H21 1.079011
C4 C15 1.459686
C4 N5 1.324869
N5 C6 1.325842
C6 N14 1.354306
C6 N7 1.330746
N7 C8 1.433481
N7 H22 1.007965
C8 C9 1.388661
C8 C13 1.388574
C9 C10 1.386274
C9 H23 1.082887
C10 C11 1.387467
C10 H24 1.081779
C11 C12 1.387452
C11 H25 1.081973
C12 C13 1.386391
C12 H26 1.081771
C13 H27 1.082879
N14 H33 1.011260
C15 C17 1.518124
C15 C16 1.518032
C15 H28 1.079862
C16 C17 1.476976
C16 H29 1.081340
C16 H30 1.080086
C17 H31 1.081338
C17 H32 1.080074

Total SCF energy

Value Units
Total Energy -707.21668050 Eh
Nuclear Repulsion 1119.59977579 Eh
Electronic Energy -1826.81645629 Eh
One Electron Energy -3160.35311904 Eh
Two Electron Energy 1333.53666275 Eh
Potential Energy -1410.63398435 Eh
Kinetic Energy 703.41730385 Eh
Virial Ratio 2.00540131
Dispersion correction -0.012403019 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.30815 6.97980 -0.32835
y 6.38054 -5.29850 1.08205
z -1.15705 0.96590 -0.19114
μ [Debye] 2.91496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -707.2166805 Eh
Nuclear Repulsion 1119.59977579 Eh
Zero point vibrational energy 0.28090407 Eh
Dispersion correction -0.012403019 Eh

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