GENERAL INFO

Title: SP_sm4-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337759
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H15FNO3
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 N2 1.285031
C1 C6 1.503961
C1 C15 1.478024
N2 O3 1.478808
O3 H5 0.983410
O3 H4 1.059433
C6 H8 1.092191
C6 H7 1.095897
C6 C12 1.529454
O9 H11 0.964249
O9 H10 0.964670
C12 F25 1.381553
C12 H14 1.094331
C12 H13 1.094000
C15 C17 1.402845
C15 C16 1.408936
C16 C18 1.378188
C16 H19 1.085542
C17 C20 1.390372
C17 H21 1.086684
C18 C22 1.407539
C18 H23 1.083995
C20 C22 1.401631
C20 H24 1.082703
C22 O26 1.334396
O26 C27 1.424301
C27 H28 1.094883
C27 H30 1.094709
C27 H29 1.087953

Total SCF energy

Value Units
Total Energy -770.13231795071374 Eh
Nuclear Repulsion 1001.31086712358854 Eh
Electronic Energy -1771.44318230907970 Eh
One Electron Energy -3023.28575911597000 Eh
Two Electron Energy 1251.84257680689029 Eh
Potential Energy -1536.82105925299925 Eh
Kinetic Energy 766.68874130228551 Eh
Virial Ratio 2.00449149239179
Dispersion correction -0.011529185 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -770.13231795 Eh
Final Single Point Energy -770.14384714
Nuclear Repulsion 1001.31086712 Eh
Dispersion correction -0.011529185 Eh

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