GENERAL INFO

Title: BECLAMIDE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286148
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H13ClNO
Calculation type: Geometry optimization Minimum
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 C6 1.387045
C1 C2 1.385881
C1 H7 1.081912
C2 C3 1.390916
C2 H8 1.084273
C3 C12 1.501536
C3 C4 1.391001
C4 C5 1.385789
C4 H9 1.084265
C5 C6 1.387071
C5 H10 1.081895
C6 H11 1.082033
C12 N15 1.481734
C12 H13 1.089765
C12 H14 1.089696
N15 C16 1.293165
N15 H17 1.009585
C16 C19 1.499257
C16 O18 1.294567
O18 H26 0.978861
C19 C22 1.524753
C19 H21 1.093687
C19 H20 1.090419
C22 Cl25 1.788020
C22 H23 1.087501
C22 H24 1.085747

Total SCF energy

Value Units
Total Energy -978.90892727 Eh
Nuclear Repulsion 826.13470361 Eh
Electronic Energy -1805.04363088 Eh
One Electron Energy -2961.52188893 Eh
Two Electron Energy 1156.47825805 Eh
Potential Energy -1954.39411307 Eh
Kinetic Energy 975.48518580 Eh
Virial Ratio 2.00350978
Dispersion correction -0.009127238 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.43307 14.58112 1.14805
y 2.92891 -2.28411 0.64480
z 2.88193 -2.05632 0.82560
μ [Debye] 3.95035

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -978.90892727 Eh
Final Single Point Energy -978.91998795
Nuclear Repulsion 826.13470361 Eh
Zero point vibrational energy 0.2198334 Eh
Dispersion correction -0.009127238 Eh
Total enthalpy -978.68682972 Eh
Final Gibbs free energy -978.7392334 Eh

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