GENERAL INFO

Title: Fenobucarb_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285329
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H18NO2
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
C1 C2 1.522373
C1 H17 1.092868
C1 H18 1.090821
C1 H16 1.089791
C2 C3 1.535362
C2 H19 1.095229
C2 H20 1.091937
C3 C4 1.530400
C3 C5 1.517920
C3 H21 1.092991
C4 H22 1.090355
C4 H23 1.089869
C4 H24 1.089619
C5 C6 1.395118
C5 C10 1.388443
C6 C7 1.385400
C6 H25 1.082815
C7 C8 1.386046
C7 H26 1.081748
C8 C9 1.384295
C8 H27 1.081223
C9 C10 1.381875
C9 H28 1.082865
C10 O11 1.430677
O11 C12 1.293167
C12 N14 1.299556
C12 O13 1.297565
O13 H33 0.965516
N14 C15 1.462231
N14 H29 1.010322
C15 H32 1.088519
C15 H31 1.085829
C15 H30 1.085591

Total SCF energy

Value Units
Total Energy -673.16367918 Eh
Nuclear Repulsion 1061.60776890 Eh
Electronic Energy -1734.77144808 Eh
One Electron Energy -3003.25957375 Eh
Two Electron Energy 1268.48812567 Eh
Potential Energy -1342.81094511 Eh
Kinetic Energy 669.64726593 Eh
Virial Ratio 2.00525114
Dispersion correction -0.016439681 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.60028 0.01818 1.61847
y 8.93983 -9.68653 -0.74670
z 6.81536 -6.62317 0.19219
μ [Debye] 4.55679

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.16367918 Eh
Final Single Point Energy -673.18179215
Nuclear Repulsion 1061.6077689 Eh
Zero point vibrational energy 0.28873598 Eh
Dispersion correction -0.016439681 Eh
Total enthalpy -672.87628311 Eh
Final Gibbs free energy -672.93462466 Eh

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