GENERAL INFO

Title: /main_benchmark/dataset_preparation/irc_run reaction-30-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472372
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 1.268365
C1 Ag9 2.032429
C2 C11 1.451777
N3 N4 1.176180
N4 N5 1.260334
N5 Ag9 2.328166
N5 C6 1.451900
C6 H8 1.103847
C6 C22 1.507790
C6 H7 1.104891
Ag9 P10 2.383601
P10 H35 1.417438
P10 H33 1.419183
P10 H34 1.417206
C11 C12 1.407255
C11 C13 1.402140
C12 C14 1.389670
C12 H15 1.091793
C13 C16 1.392714
C13 H17 1.089139
C14 C18 1.395600
C14 H19 1.092857
C16 C18 1.393299
C16 H20 1.092938
C18 H21 1.092697
C22 C24 1.400834
C22 C23 1.397999
C23 C25 1.395477
C23 H26 1.093998
C24 H28 1.092765
C24 C27 1.392153
C25 H30 1.092712
C25 C29 1.393722
C27 C29 1.396765
C27 H31 1.092708
C29 H32 1.092580

Total SCF energy

Value Units
Total Energy -1231.39637164 Eh
Nuclear Repulsion 1688.94094771 Eh
Electronic Energy -2920.33731935 Eh
One Electron Energy -5097.67687920 Eh
Two Electron Energy 2177.33955985 Eh
Potential Energy -2363.37000640 Eh
Kinetic Energy 1131.97363476 Eh
Virial Ratio 2.08783132

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.29782 -34.04828 -2.75046
y -80.01645 80.38006 0.36361
z 16.22124 -16.37609 -0.15485
μ [Debye] 7.06292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1231.39637164 Eh
Dispersion correction -0.04607188 Eh
Final Single Point Energy -1231.44244352 Eh
Nuclear Repulsion 1688.94094771 Eh

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