GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS reaction-30-nebts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472465
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 C2 1.234042
C1 Ag9 2.071925
C2 C11 1.438566
N3 N4 1.151106
N4 N5 1.250714
N5 C6 1.449195
C6 H7 1.101674
C6 H8 1.109115
C6 C22 1.495246
Ag9 P10 2.329928
P10 H34 1.448125
P10 H35 1.441239
P10 H33 1.427284
C11 C12 1.408881
C11 C13 1.452555
C12 C14 1.372984
C12 H15 1.088669
C13 H17 1.087024
C13 C16 1.380451
C14 H19 1.107015
C14 C18 1.383953
C16 C18 1.416294
C16 H20 1.099073
C18 H21 1.095817
C22 C23 1.429205
C22 C24 1.449759
C23 H26 1.118223
C23 C25 1.389543
C24 H28 1.088233
C24 C27 1.395175
C25 H30 1.127797
C25 C29 1.382278
C27 C29 1.394385
C27 H31 1.084800
C29 H32 1.131654

Total SCF energy

Value Units
Total Energy -1231.36883713 Eh
Nuclear Repulsion 1718.81480702 Eh
Electronic Energy -2950.18364415 Eh
One Electron Energy -5157.99657691 Eh
Two Electron Energy 2207.81293276 Eh
Potential Energy -2363.41297726 Eh
Kinetic Energy 1132.04414013 Eh
Virial Ratio 2.08773924

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.83951 -37.42554 -3.58603
y -81.56697 81.22207 -0.34490
z -20.09384 18.86522 -1.22862
μ [Debye] 9.67490

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1231.36883713 Eh
Dispersion correction -0.04658945 Eh
Final Single Point Energy -1231.3570704 Eh
Nuclear Repulsion 1718.81480702 Eh

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