GENERAL INFO

Title: Cyprodinil_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285389
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 1.489744
C1 H20 1.090509
C1 H19 1.090121
C1 H18 1.086678
C2 C3 1.403105
C2 N14 1.327558
C3 C4 1.370157
C3 H21 1.079048
C4 C15 1.463352
C4 N5 1.359304
N5 C6 1.358351
N5 H33 1.011531
C6 N7 1.331983
C6 N14 1.321504
N7 C8 1.433336
N7 H22 1.007898
C8 C9 1.388785
C8 C13 1.388678
C9 C10 1.386307
C9 H23 1.082910
C10 C11 1.387464
C10 H24 1.081788
C11 C12 1.387426
C11 H25 1.081988
C12 C13 1.386331
C12 H26 1.081783
C13 H27 1.082855
C15 C17 1.515881
C15 C16 1.515792
C15 H28 1.082589
C16 C17 1.478532
C16 H29 1.081154
C16 H30 1.080187
C17 H31 1.081158
C17 H32 1.080185

Total SCF energy

Value Units
Total Energy -707.21521713 Eh
Nuclear Repulsion 1126.48184133 Eh
Electronic Energy -1833.69705846 Eh
One Electron Energy -3173.93382307 Eh
Two Electron Energy 1340.23676461 Eh
Potential Energy -1410.63145191 Eh
Kinetic Energy 703.41623477 Eh
Virial Ratio 2.00540076
Dispersion correction -0.012425710 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.35991 -7.56842 0.79149
y 5.44683 -4.85273 0.59410
z 0.62170 -0.55099 0.07071
μ [Debye] 2.52192

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -707.21521713 Eh
Nuclear Repulsion 1126.48184133 Eh
Zero point vibrational energy 0.28055626 Eh
Dispersion correction -0.012425710 Eh

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