GENERAL INFO

Title: Fenobucarb_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285331
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H18NO2
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 1.521892
C1 H18 1.092377
C1 H17 1.091652
C1 H16 1.088973
C2 C3 1.536221
C2 H19 1.093444
C2 H20 1.092173
C3 C4 1.529709
C3 C5 1.515985
C3 H21 1.094065
C4 H24 1.091685
C4 H22 1.090360
C4 H23 1.089681
C5 C6 1.396796
C5 C10 1.387455
C6 C7 1.383066
C6 H25 1.082427
C7 C8 1.389211
C7 H26 1.081801
C8 C9 1.381921
C8 H27 1.081190
C9 C10 1.384528
C9 H28 1.082161
C10 O11 1.429545
O11 C12 1.296671
C12 N14 1.301968
C12 O13 1.294335
O13 H33 0.972408
N14 C15 1.461607
N14 H29 1.008296
C15 H32 1.088394
C15 H31 1.085966
C15 H30 1.085780

Total SCF energy

Value Units
Total Energy -673.16575338 Eh
Nuclear Repulsion 1042.94286257 Eh
Electronic Energy -1716.10861595 Eh
One Electron Energy -2966.16176829 Eh
Two Electron Energy 1250.05315234 Eh
Potential Energy -1342.80421084 Eh
Kinetic Energy 669.63845746 Eh
Virial Ratio 2.00526746
Dispersion correction -0.014883186 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.88256 -4.16790 -2.28534
y -10.93062 11.24650 0.31588
z 1.24704 -1.26198 -0.01494
μ [Debye] 5.86422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.16575338 Eh
Nuclear Repulsion 1042.94286257 Eh
Zero point vibrational energy 0.28840376 Eh
Dispersion correction -0.014883186 Eh

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