GENERAL INFO

Title: /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_30 reaction-30-nebts-reoptTS-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472889
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C15H15N3PAg
Calculation type: Geometry optimization
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 Ag9 2.032600
C1 C2 1.268193
C2 C11 1.451780
N3 N4 1.175854
N4 N5 1.260242
N5 Ag9 2.328790
N5 C6 1.452156
C6 H8 1.103887
C6 H7 1.104908
C6 C22 1.507634
Ag9 P10 2.383448
P10 H33 1.419208
P10 H35 1.417377
P10 H34 1.417270
C11 C13 1.407533
C11 C12 1.402075
C12 C14 1.392791
C12 H15 1.088961
C13 C16 1.389468
C13 H17 1.091804
C14 C18 1.393201
C14 H19 1.092933
C16 C18 1.395641
C16 H20 1.092860
C18 H21 1.092678
C22 C24 1.400835
C22 C23 1.398050
C23 H26 1.093990
C23 C25 1.395474
C24 H28 1.092775
C24 C27 1.392172
C25 H30 1.092723
C25 C29 1.393691
C27 C29 1.396813
C27 H31 1.092706
C29 H32 1.092583

Total SCF energy

Value Units
Total Energy -1231.39638826 Eh
Nuclear Repulsion 1687.99965503 Eh
Electronic Energy -2919.39604329 Eh
One Electron Energy -5095.79122810 Eh
Two Electron Energy 2176.39518481 Eh
Potential Energy -2363.36863303 Eh
Kinetic Energy 1131.97224477 Eh
Virial Ratio 2.08783267

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.51640 -35.27845 -2.76205
y -61.12305 61.33700 0.21395
z 51.77793 -52.04161 -0.26368
μ [Debye] 7.07342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1231.39638826 Eh
Dispersion correction -0.04604514 Eh
Final Single Point Energy -1231.4424334 Eh
Nuclear Repulsion 1687.99965503 Eh

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