GENERAL INFO

Title: SP_ts16dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337550
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H11O2
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 C2 1.393929
C1 O23 1.332095
C1 C6 1.414479
C2 C3 1.384770
C2 H24 1.083483
C3 C4 1.401577
C3 H7 1.084391
C4 C9 1.428857
C4 C5 1.410956
C5 C6 1.378883
C5 H8 1.085492
C6 O26 1.355721
C9 C22 1.245130
C9 H10 1.252717
H10 C22 1.342348
C11 C22 1.424024
C11 C12 1.406220
C11 C13 1.406753
C12 C14 1.386306
C12 H15 1.084894
C13 C16 1.386666
C13 H17 1.084720
C14 C18 1.396336
C14 H19 1.083982
C16 H20 1.084059
C16 C18 1.395868
C18 H21 1.084899
O23 H25 0.967579
O26 H27 0.961805

Total SCF energy

Value Units
Total Energy -690.27092979874612 Eh
Nuclear Repulsion 915.61110223149524 Eh
Electronic Energy -1605.88204688928090 Eh
One Electron Energy -2735.52888572048641 Eh
Two Electron Energy 1129.64683883120551 Eh
Potential Energy -1377.25879861749786 Eh
Kinetic Energy 686.98786881875174 Eh
Virial Ratio 2.00477892133036
Dispersion correction -0.008456402 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -690.2709298 Eh
Final Single Point Energy -690.2793862
Nuclear Repulsion 915.61110223 Eh
Dispersion correction -0.008456402 Eh

Report data Creative Commons License
This HTML file Creative Commons License