GENERAL INFO

Title: SP_ts7-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337596
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H16NO2
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 C3 1.705051
C1 H6 1.081744
C1 N2 1.187009
C3 H5 1.093826
C3 H4 1.096844
C3 C13 1.530042
O7 H9 0.961540
O7 H8 0.978360
O10 H12 0.961600
O10 H11 0.961556
C13 C14 1.532092
C13 C18 1.548201
C13 C22 1.532611
C14 H16 1.094371
C14 H15 1.092808
C14 H17 1.094145
C18 H19 1.094153
C18 H20 1.093278
C18 H21 1.093850
C22 H24 1.096049
C22 H23 1.095671
C22 H25 1.092511

Total SCF energy

Value Units
Total Energy -443.18595287577801 Eh
Nuclear Repulsion 464.01525370777699 Eh
Electronic Energy -907.20124850327761 Eh
One Electron Energy -1509.56860477031569 Eh
Two Electron Energy 602.36735626703808 Eh
Potential Energy -884.18531764921863 Eh
Kinetic Energy 440.99936477344067 Eh
Virial Ratio 2.00495825680715
Dispersion correction -0.008305566 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -443.18595288 Eh
Final Single Point Energy -443.19425844
Nuclear Repulsion 464.01525371 Eh
Dispersion correction -0.008305566 Eh

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