GENERAL INFO

Title: Carbetamide_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285419
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H17N2O3
Calculation type: Geometry optimization
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 1.514448
C1 H21 1.090918
C1 H20 1.090470
C1 H19 1.088056
C2 N3 1.471345
C2 H23 1.090305
C2 H22 1.089643
N3 C4 1.302308
N3 H24 1.007690
C4 C6 1.522932
C4 O5 1.269933
O5 H34 1.057048
C6 C8 1.522547
C6 O9 1.427676
C6 H7 1.089490
C8 H26 1.089657
C8 H25 1.088704
C8 H27 1.088082
O9 C10 1.343536
C10 N12 1.325002
C10 O11 1.235334
N12 C13 1.437126
N12 H28 1.007897
C13 C14 1.385534
C13 C18 1.385057
C14 C15 1.386028
C14 H29 1.082838
C15 C16 1.387083
C15 H30 1.081867
C16 C17 1.387178
C16 H31 1.082005
C17 C18 1.385870
C17 H32 1.081846
C18 H33 1.082486

Total SCF energy

Value Units
Total Energy -802.59361741 Eh
Nuclear Repulsion 1208.10633554 Eh
Electronic Energy -2010.69995295 Eh
One Electron Energy -3471.78576144 Eh
Two Electron Energy 1461.08580848 Eh
Potential Energy -1601.15768468 Eh
Kinetic Energy 798.56406727 Eh
Virial Ratio 2.00504599
Dispersion correction -0.013587428 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 14.00212 -11.79135 2.21077
y 5.96333 -5.10633 0.85701
z 6.57874 -5.65908 0.91966
μ [Debye] 6.46424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -802.59361741 Eh
Nuclear Repulsion 1208.10633554 Eh
Zero point vibrational energy 0.28759306 Eh
Dispersion correction -0.013587428 Eh

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