GENERAL INFO

Title: Isoprocarb_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285286
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H16NO2
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 N2 1.461823
C1 H17 1.088375
C1 H15 1.085893
C1 H16 1.085810
N2 C3 1.301814
N2 H18 1.008307
C3 O5 1.296912
C3 O4 1.294305
O4 H30 0.972390
O5 C6 1.430060
C6 C11 1.387572
C6 C7 1.384632
C7 C8 1.381994
C7 H19 1.082228
C8 C9 1.389018
C8 H20 1.081202
C9 C10 1.382961
C9 H21 1.081810
C10 C11 1.396664
C10 H22 1.082497
C11 C12 1.516070
C12 C14 1.530977
C12 C13 1.530364
C12 H23 1.092734
C13 H25 1.091759
C13 H24 1.090495
C13 H26 1.089726
C14 H27 1.090739
C14 H29 1.089904
C14 H28 1.089793

Total SCF energy

Value Units
Total Energy -633.84786767 Eh
Nuclear Repulsion 923.50885615 Eh
Electronic Energy -1557.35672383 Eh
One Electron Energy -2676.13190276 Eh
Two Electron Energy 1118.77517894 Eh
Potential Energy -1264.40658364 Eh
Kinetic Energy 630.55871596 Eh
Virial Ratio 2.00521625
Dispersion correction -0.012639811 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.10450 -2.01393 -2.11844
y 10.04568 -10.36258 -0.31690
z 1.94273 -1.95256 -0.00983
μ [Debye] 5.44461

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.84786767 Eh
Nuclear Repulsion 923.50885615 Eh
Zero point vibrational energy 0.25974364 Eh
Dispersion correction -0.012639811 Eh

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