GENERAL INFO

Title: Carbetamide_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285421
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H17N2O3
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 1.515041
C1 H21 1.090255
C1 H20 1.089645
C1 H19 1.088177
C2 N3 1.469860
C2 H23 1.091070
C2 H22 1.089221
N3 C4 1.280591
N3 H24 1.035238
C4 C6 1.523447
C4 O5 1.307909
O5 H34 0.961983
C6 C8 1.524497
C6 O9 1.417102
C6 H7 1.092690
C8 H26 1.090372
C8 H25 1.088532
C8 H27 1.087052
O9 C10 1.368621
C10 N12 1.331330
C10 O11 1.218084
N12 C13 1.423406
N12 H28 1.006177
C13 C14 1.389478
C13 C18 1.387468
C14 C15 1.383237
C14 H29 1.084031
C15 C16 1.386757
C15 H30 1.081834
C16 C17 1.385074
C16 H31 1.081633
C17 C18 1.387049
C17 H32 1.082062
C18 H33 1.078391

Total SCF energy

Value Units
Total Energy -802.58390253 Eh
Nuclear Repulsion 1208.52111021 Eh
Electronic Energy -2011.10501274 Eh
One Electron Energy -3472.88198444 Eh
Two Electron Energy 1461.77697170 Eh
Potential Energy -1601.13645601 Eh
Kinetic Energy 798.55255348 Eh
Virial Ratio 2.00504832
Dispersion correction -0.013473165 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.90458 4.50694 -3.39763
y 5.17406 -6.18137 -1.00731
z 2.15435 -2.52223 -0.36789
μ [Debye] 9.05606

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -802.58390253 Eh
Nuclear Repulsion 1208.52111021 Eh
Zero point vibrational energy 0.28882053 Eh
Dispersion correction -0.013473165 Eh

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