GENERAL INFO

Title: Carbetamide_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285418
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 1.515138
C1 H21 1.090211
C1 H20 1.089633
C1 H19 1.088207
C2 N3 1.469346
C2 H23 1.091102
C2 H22 1.089131
N3 C4 1.280158
N3 H24 1.038519
C4 C6 1.522841
C4 O5 1.308611
O5 H34 0.961954
C6 C8 1.524206
C6 O9 1.416105
C6 H7 1.092752
C8 H26 1.090289
C8 H25 1.088576
C8 H27 1.087410
O9 C10 1.357351
C10 N12 1.332354
C10 O11 1.221602
N12 C13 1.434697
N12 H28 1.007246
C13 C14 1.385928
C13 C18 1.385804
C14 C15 1.386411
C14 H29 1.082844
C15 C16 1.386596
C15 H30 1.081908
C16 C17 1.387429
C16 H31 1.082001
C17 C18 1.385426
C17 H32 1.081955
C18 H33 1.082355

Total SCF energy

Value Units
Total Energy -802.58157422 Eh
Nuclear Repulsion 1220.01950027 Eh
Electronic Energy -2022.60107448 Eh
One Electron Energy -3495.79488460 Eh
Two Electron Energy 1473.19381012 Eh
Potential Energy -1601.13851231 Eh
Kinetic Energy 798.55693809 Eh
Virial Ratio 2.00503989
Dispersion correction -0.014160283 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.80512 -7.59557 2.20956
y 0.54901 0.78990 1.33890
z 0.53557 -0.61544 -0.07987
μ [Debye] 6.57003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -802.58157422 Eh
Nuclear Repulsion 1220.01950027 Eh
Zero point vibrational energy 0.28859706 Eh
Dispersion correction -0.014160283 Eh

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