GENERAL INFO

Title: SP_sm1-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337801
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H14NO3
Calculation type: Single point
Method: DFT ( wB97X-D3 )

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 1.498775
C1 N2 1.284953
C1 C13 1.479856
N2 O3 1.480265
O3 H4 1.054642
O3 H5 0.984262
C6 H8 1.093693
C6 H9 1.090315
C6 H7 1.093203
O10 H12 0.964108
O10 H11 0.964462
C13 C15 1.402255
C13 C14 1.408226
C14 C16 1.378669
C14 H17 1.085476
C15 H19 1.086761
C15 C18 1.390962
C16 H21 1.084048
C16 C20 1.406890
C18 H22 1.082738
C18 C20 1.401117
C20 O23 1.335794
O23 C24 1.423703
C24 H25 1.087986
C24 H27 1.094910
C24 H26 1.094817

Total SCF energy

Value Units
Total Energy -631.56688453058723 Eh
Nuclear Repulsion 790.23140431491208 Eh
Electronic Energy -1421.79826641443424 Eh
One Electron Energy -2412.59681173142917 Eh
Two Electron Energy 990.79854531699505 Eh
Potential Energy -1260.19842967711566 Eh
Kinetic Energy 628.63154514652831 Eh
Virial Ratio 2.00466941152846
Dispersion correction -0.009344534 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -631.56688453 Eh
Final Single Point Energy -631.57622906
Nuclear Repulsion 790.23140431 Eh
Dispersion correction -0.009344534 Eh

Report data Creative Commons License
This HTML file Creative Commons License