GENERAL INFO

Title: /main_benchmark/unassigned_rxns_analysis/NEB_TS_H/reaction_30 reaction-30-nebtsh-reoptTS-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472892
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 1.268266
C1 Ag9 2.032492
C2 C11 1.451805
N3 N4 1.176013
N4 N5 1.260248
N5 Ag9 2.328725
N5 C6 1.452004
C6 H7 1.103836
C6 C22 1.507762
C6 H8 1.104875
Ag9 P10 2.383648
P10 H35 1.417215
P10 H34 1.417336
P10 H33 1.419228
C11 C13 1.407481
C11 C12 1.402097
C12 C14 1.392803
C12 H15 1.089019
C13 C16 1.389533
C13 H17 1.091802
C14 C18 1.393216
C14 H19 1.092942
C16 C18 1.395645
C16 H20 1.092860
C18 H21 1.092692
C22 C24 1.398032
C22 C23 1.400827
C23 H26 1.092773
C23 C25 1.392149
C24 H28 1.093992
C24 C27 1.395495
C25 H30 1.092703
C25 C29 1.396822
C27 H31 1.092716
C27 C29 1.393701
C29 H32 1.092580

Total SCF energy

Value Units
Total Energy -1231.39637151 Eh
Nuclear Repulsion 1688.71495540 Eh
Electronic Energy -2920.11132692 Eh
One Electron Energy -5097.22228727 Eh
Two Electron Energy 2177.11096035 Eh
Potential Energy -2363.36828207 Eh
Kinetic Energy 1131.97191056 Eh
Virial Ratio 2.08783298

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.07993 -29.79176 -2.71183
y -82.38074 82.85988 0.47915
z -9.40866 9.80972 0.40106
μ [Debye] 7.07353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1231.39637151 Eh
Dispersion correction -0.04607882 Eh
Final Single Point Energy -1231.44245033 Eh
Nuclear Repulsion 1688.7149554 Eh

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