GENERAL INFO

Title: Isoprocarb_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285287
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 1.462720
C1 H17 1.087691
C1 H16 1.087595
C1 H15 1.085024
N2 C3 1.301927
N2 H18 1.007565
C3 O5 1.296391
C3 O4 1.293718
O4 H30 0.971974
O5 C6 1.429060
C6 C11 1.389587
C6 C7 1.383795
C7 C8 1.384783
C7 H19 1.083070
C8 C9 1.385799
C8 H20 1.081159
C9 C10 1.385884
C9 H21 1.081756
C10 C11 1.394624
C10 H22 1.082834
C11 C12 1.516846
C12 C14 1.531112
C12 C13 1.530782
C12 H23 1.091705
C13 H24 1.090771
C13 H26 1.089973
C13 H25 1.089619
C14 H27 1.092260
C14 H29 1.090932
C14 H28 1.089552

Total SCF energy

Value Units
Total Energy -633.84652523 Eh
Nuclear Repulsion 932.16114809 Eh
Electronic Energy -1566.00767332 Eh
One Electron Energy -2693.35446287 Eh
Two Electron Energy 1127.34678955 Eh
Potential Energy -1264.40936256 Eh
Kinetic Energy 630.56283733 Eh
Virial Ratio 2.00520755
Dispersion correction -0.013420957 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.90366 2.05636 -1.84730
y 8.54924 -9.05414 -0.50490
z 1.65593 -1.61666 0.03927
μ [Debye] 4.86872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.84652523 Eh
Nuclear Repulsion 932.16114809 Eh
Zero point vibrational energy 0.25988715 Eh
Dispersion correction -0.013420957 Eh

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