GENERAL INFO

Title: ANAGRELIDE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286156
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H8Cl2N3O
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
Cl1 C13 1.716414
Cl2 C15 1.710269
O3 C12 1.294686
O3 H24 0.966737
N4 C7 1.456022
N4 C10 1.446901
N4 C9 1.324151
N5 C11 1.415805
N5 C9 1.313646
N5 H21 1.007046
N6 C9 1.368581
N6 C12 1.293272
C7 C8 1.509874
C7 H17 1.092641
C7 H18 1.092594
C8 C13 1.392494
C8 C11 1.389704
C10 C12 1.500066
C10 H20 1.092455
C10 H19 1.092438
C11 C14 1.383516
C13 C15 1.394482
C14 C16 1.379474
C14 H22 1.082509
C15 C16 1.387080
C16 H23 1.080794

Total SCF energy

Value Units
Total Energy -1545.63170838 Eh
Nuclear Repulsion 1277.80743408 Eh
Electronic Energy -2823.43914246 Eh
One Electron Energy -4639.98511102 Eh
Two Electron Energy 1816.54596856 Eh
Potential Energy -3086.76489455 Eh
Kinetic Energy 1541.13318617 Eh
Virial Ratio 2.00291897
Dispersion correction -0.010317530 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -19.90475 15.96936 -3.93539
y 4.21020 -3.60555 0.60464
z -0.00486 0.00378 -0.00108
μ [Debye] 10.12033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1545.63170838 Eh
Final Single Point Energy -1545.64445864
Nuclear Repulsion 1277.80743408 Eh
Zero point vibrational energy 0.17762292 Eh
Dispersion correction -0.010317530 Eh
Total enthalpy -1545.45317894 Eh
Final Gibbs free energy -1545.5059451 Eh

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