GENERAL INFO

Title: SP_sm4-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337746
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H11FNO2
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 1.511043
C1 N2 1.268898
C1 C9 1.511209
N2 O3 1.658661
O3 H4 0.974525
O3 H5 0.974773
C6 C17 1.536360
C6 H8 1.092612
C6 H7 1.094613
C9 H11 1.101201
C9 H10 1.104323
C9 O12 1.384679
O12 C13 1.425166
C13 H15 1.088316
C13 H14 1.096468
C13 H16 1.096377
C17 H19 1.094568
C17 F20 1.376801
C17 H18 1.092313

Total SCF energy

Value Units
Total Energy -501.88447707981652 Eh
Nuclear Repulsion 482.27172809869046 Eh
Electronic Energy -984.15621168607447 Eh
One Electron Energy -1630.33055582080692 Eh
Two Electron Energy 646.17434413473245 Eh
Potential Energy -1001.59119951094340 Eh
Kinetic Energy 499.70672243112688 Eh
Virial Ratio 2.00435806554311
Dispersion correction -0.006340134 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -501.88447708 Eh
Final Single Point Energy -501.89081721
Nuclear Repulsion 482.2717281 Eh
Dispersion correction -0.006340134 Eh

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