GENERAL INFO

Title: /main_benchmark/unassigned_rxns_analysis/GSM_EV_ES/reaction_30 reaction-30-gsm-reoptTS-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472925
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 1.268238
C1 Ag9 2.032540
C2 C11 1.451827
N3 N4 1.175934
N4 N5 1.260277
N5 Ag9 2.328171
N5 C6 1.452008
C6 H8 1.103850
C6 H7 1.104860
C6 C22 1.507790
Ag9 P10 2.383716
P10 H34 1.417255
P10 H33 1.419225
P10 H35 1.417375
C11 C13 1.407497
C11 C12 1.402114
C12 C14 1.392784
C12 H15 1.088987
C13 C16 1.389507
C13 H17 1.091802
C14 C18 1.393213
C14 H19 1.092938
C16 C18 1.395649
C16 H20 1.092859
C18 H21 1.092683
C22 C24 1.400792
C22 C23 1.398068
C23 H26 1.093993
C23 C25 1.395473
C24 H28 1.092764
C24 C27 1.392193
C25 C29 1.393710
C25 H30 1.092717
C27 C29 1.396803
C27 H31 1.092703
C29 H32 1.092581

Total SCF energy

Value Units
Total Energy -1231.39637387 Eh
Nuclear Repulsion 1688.39190257 Eh
Electronic Energy -2919.78827644 Eh
One Electron Energy -5096.57252677 Eh
Two Electron Energy 2176.78425033 Eh
Potential Energy -2363.36798749 Eh
Kinetic Energy 1131.97161362 Eh
Virial Ratio 2.08783326

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.47005 -37.23942 -2.76937
y -72.34628 72.54562 0.19934
z -34.09459 34.28229 0.18771
μ [Debye] 7.07350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1231.39637387 Eh
Dispersion correction -0.04606425 Eh
Final Single Point Energy -1231.44243812 Eh
Nuclear Repulsion 1688.39190257 Eh

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