GENERAL INFO

Title: SP_ts2-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337645
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H14NO3
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 1.192139
C1 C12 1.492738
C1 C3 1.701223
C3 C20 1.505589
C3 H5 1.091013
C3 H4 1.097415
O6 H7 0.978240
O6 H8 0.961435
O9 H10 0.961642
O9 H11 0.961736
C12 H13 1.101056
C12 H14 1.099273
C12 O15 1.386868
O15 C16 1.428305
C16 H18 1.088262
C16 H17 1.095527
C16 H19 1.095716
C20 H21 1.091578
C20 H23 1.095327
C20 H22 1.091006

Total SCF energy

Value Units
Total Energy -479.09841231328437 Eh
Nuclear Repulsion 471.20103884623109 Eh
Electronic Energy -950.29945965375191 Eh
One Electron Energy -1575.08972662531551 Eh
Two Electron Energy 624.79026697156360 Eh
Potential Energy -956.00195286849112 Eh
Kinetic Energy 476.90354055520675 Eh
Virial Ratio 2.00460233898772
Dispersion correction -0.006879936 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -479.09841231 Eh
Final Single Point Energy -479.10529225
Nuclear Repulsion 471.20103885 Eh
Dispersion correction -0.006879936 Eh

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