GENERAL INFO

Title: Fenobucarb_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285332
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 1.522484
C1 H17 1.092723
C1 H18 1.090873
C1 H16 1.089311
C2 C3 1.535687
C2 H19 1.095495
C2 H20 1.091971
C3 C4 1.530315
C3 C5 1.517028
C3 H21 1.092957
C4 H22 1.090196
C4 H23 1.089853
C4 H24 1.089688
C5 C6 1.394524
C5 C10 1.389835
C6 C7 1.385814
C6 H25 1.082764
C7 C8 1.385644
C7 H26 1.081756
C8 C9 1.384761
C8 H27 1.081158
C9 C10 1.383851
C9 H28 1.083068
C10 O11 1.429030
O11 C12 1.296319
C12 N14 1.302242
C12 O13 1.293843
O13 H33 0.971925
N14 C15 1.461562
N14 H29 1.008089
C15 H32 1.088382
C15 H30 1.085986
C15 H31 1.085783

Total SCF energy

Value Units
Total Energy -673.16376911 Eh
Nuclear Repulsion 1056.39066476 Eh
Electronic Energy -1729.55443387 Eh
One Electron Energy -2992.88193030 Eh
Two Electron Energy 1263.32749644 Eh
Potential Energy -1342.80685833 Eh
Kinetic Energy 669.64308922 Eh
Virial Ratio 2.00525755
Dispersion correction -0.015908310 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.45819 -1.57135 1.88684
y 10.37052 -11.02948 -0.65895
z 2.53715 -2.54937 -0.01222
μ [Debye] 5.08011

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.16376911 Eh
Nuclear Repulsion 1056.39066476 Eh
Zero point vibrational energy 0.28855151 Eh
Dispersion correction -0.015908310 Eh

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