GENERAL INFO

Title: ANAGRELIDE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286155
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H8Cl2N3O
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
Cl1 C13 1.721852
Cl2 C15 1.712959
O3 C12 1.286740
O3 H23 0.964666
N4 C7 1.455573
N4 C10 1.434529
N4 C9 1.358440
N5 C11 1.415314
N5 C9 1.250730
N6 C9 1.428962
N6 C12 1.294910
N6 H24 1.012338
C7 C8 1.513510
C7 H17 1.096097
C7 H18 1.091907
C8 C11 1.398523
C8 C13 1.390581
C10 C12 1.499293
C10 H20 1.099004
C10 H19 1.096585
C11 C14 1.386517
C13 C15 1.394495
C14 C16 1.379195
C14 H21 1.081128
C15 C16 1.387055
C16 H22 1.080892

Total SCF energy

Value Units
Total Energy -1545.58836674 Eh
Nuclear Repulsion 1276.51431317 Eh
Electronic Energy -2822.10267991 Eh
One Electron Energy -4638.27617912 Eh
Two Electron Energy 1816.17349921 Eh
Potential Energy -3086.68592523 Eh
Kinetic Energy 1541.09755848 Eh
Virial Ratio 2.00291403
Dispersion correction -0.010407602 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -22.03502 15.41885 -6.61617
y 2.06354 -2.83317 -0.76963
z -0.13684 0.12422 -0.01262
μ [Debye] 16.93040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1545.58836674 Eh
Nuclear Repulsion 1276.51431317 Eh
Zero point vibrational energy 0.176711 Eh
Dispersion correction -0.010407602 Eh

Report data Creative Commons License
This HTML file Creative Commons License