GENERAL INFO

Title: Fuberidazole_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285310
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H9N2O
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
N1 C3 1.392526
N1 C10 1.333068
N1 H2 1.006893
C3 C8 1.390647
C3 C4 1.386313
C4 C5 1.380735
C4 H16 1.081167
C5 C6 1.401094
C5 H17 1.081356
C6 C7 1.380861
C6 H18 1.081370
C7 C8 1.386220
C7 H19 1.081220
C8 N9 1.394054
N9 C10 1.334632
N9 H23 1.005321
C10 C11 1.429073
C11 C15 1.361717
C11 O12 1.355736
O12 C13 1.346077
C13 C14 1.356037
C13 H20 1.076803
C14 C15 1.417615
C14 H21 1.076394
C15 H22 1.078027

Total SCF energy

Value Units
Total Energy -609.14002062 Eh
Nuclear Repulsion 810.01911777 Eh
Electronic Energy -1419.15913839 Eh
One Electron Energy -2415.93674075 Eh
Two Electron Energy 996.77760236 Eh
Potential Energy -1215.19031143 Eh
Kinetic Energy 606.05029081 Eh
Virial Ratio 2.00509814
Dispersion correction -0.007490633 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.24765 -2.78536 -0.53771
y 1.39493 -1.03931 0.35562
z 0.00021 -0.00018 0.00003
μ [Debye] 1.63862

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -609.14002062 Eh
Final Single Point Energy -609.14961242
Nuclear Repulsion 810.01911777 Eh
Zero point vibrational energy 0.18491721 Eh
Dispersion correction -0.007490633 Eh
Total enthalpy -608.95378072 Eh
Final Gibbs free energy -609.00016732 Eh

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