GENERAL INFO

Title: Carbetamide_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285420
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H17N2O3
Calculation type: Geometry optimization
Method: DFT ( wB97X-D3 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 1.514301
C1 H21 1.090775
C1 H20 1.090582
C1 H19 1.088030
C2 N3 1.471984
C2 H23 1.090099
C2 H22 1.089879
N3 C4 1.301098
N3 H24 1.007806
C4 C6 1.522800
C4 O5 1.272114
O5 H34 1.044151
C6 C8 1.522894
C6 O9 1.427894
C6 H7 1.089557
C8 H26 1.089713
C8 H25 1.088637
C8 H27 1.087860
O9 C10 1.356075
C10 N12 1.325066
C10 O11 1.230335
N12 C13 1.426337
N12 H28 1.006735
C13 C14 1.388887
C13 C18 1.386857
C14 C15 1.383295
C14 H29 1.083945
C15 C16 1.386742
C15 H30 1.081758
C16 C17 1.385243
C16 H31 1.081636
C17 C18 1.386861
C17 H32 1.081934
C18 H33 1.078503

Total SCF energy

Value Units
Total Energy -802.59526907 Eh
Nuclear Repulsion 1191.64881598 Eh
Electronic Energy -1994.24408504 Eh
One Electron Energy -3439.00077339 Eh
Two Electron Energy 1444.75668835 Eh
Potential Energy -1601.15430618 Eh
Kinetic Energy 798.55903712 Eh
Virial Ratio 2.00505439
Dispersion correction -0.012825638 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 16.60615 -13.14478 3.46137
y 1.08048 0.18047 1.26095
z 1.46772 -1.58167 -0.11395
μ [Debye] 9.36820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -802.59526907 Eh
Final Single Point Energy -802.61043682
Nuclear Repulsion 1191.64881598 Eh
Zero point vibrational energy 0.28804455 Eh
Dispersion correction -0.012825638 Eh
Total enthalpy -802.3056702 Eh
Final Gibbs free energy -802.36534681 Eh

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