GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS reaction-7-nebts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472442
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C7H18N4NbONa
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
N1 C2 1.712531
N1 Na4 2.348218
N1 Nb5 1.748049
C2 O3 1.203423
O3 Na4 2.229562
Na4 Nb5 3.074197
Na4 N6 2.507437
Nb5 N7 2.006619
Nb5 N8 1.995009
Nb5 N6 2.089481
N6 C9 1.448107
N6 C20 1.445045
N7 C12 1.441800
N7 C10 1.442038
N8 C16 1.440884
N8 C11 1.445797
C9 H25 1.109400
C9 H26 1.103819
C9 H24 1.112906
C10 H28 1.098210
C10 H27 1.109029
C10 H29 1.108580
C11 H32 1.108215
C11 H31 1.099785
C11 H30 1.108207
C12 H13 1.104700
C12 H14 1.108479
C12 H15 1.108896
C16 H18 1.108371
C16 H19 1.108616
C16 H17 1.104467
C20 H21 1.110969
C20 H23 1.110090
C20 H22 1.101846

Total SCF energy

Value Units
Total Energy -789.88850493 Eh
Nuclear Repulsion 1090.57447980 Eh
Electronic Energy -1880.46298473 Eh
One Electron Energy -3269.75303270 Eh
Two Electron Energy 1389.29004797 Eh
Potential Energy -1535.27350552 Eh
Kinetic Energy 745.38500058 Eh
Virial Ratio 2.05970539

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.93625 13.10637 0.17012
y -7.08209 5.23863 -1.84346
z -7.58953 5.63547 -1.95406
μ [Debye] 6.84194

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -789.88850493 Eh
Dispersion correction -0.03572964 Eh
Final Single Point Energy -789.92939125 Eh
Nuclear Repulsion 1090.5744798 Eh

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