GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS reaction-11-nebts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472446
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C12H21N2O2PRu
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 H17 1.101831
C1 H16 1.106498
C1 N39 1.477517
C1 C2 1.500571
C2 N3 1.334771
C2 C7 1.388593
N3 C4 1.353822
N3 Ru34 2.097913
C4 C5 1.407507
C4 C8 1.456853
C5 C6 1.387168
C5 H11 1.090998
C6 H12 1.093011
C6 C7 1.400344
C7 H10 1.090744
C8 H38 1.341577
C8 P9 1.824214
C8 H15 1.097232
P9 C19 1.826114
P9 C18 1.828081
P9 Ru34 2.245037
C13 H31 1.097189
C13 N39 1.462033
C13 H29 1.107579
C13 H30 1.097242
C14 H27 1.097120
C14 N39 1.465220
C14 H26 1.107091
C14 H28 1.097193
C18 H21 1.100706
C18 H22 1.098816
C18 H20 1.100353
C19 H25 1.100634
C19 H24 1.098407
C19 H23 1.099589
C32 O33 1.160778
C32 Ru34 1.826651
Ru34 H35 1.597050
Ru34 O36 2.249222
Ru34 N39 2.228185
O36 H38 1.327083
O36 H37 0.962649

Total SCF energy

Value Units
Total Energy -1164.59524945 Eh
Nuclear Repulsion 1826.64606183 Eh
Electronic Energy -2991.24131129 Eh
One Electron Energy -5262.63973483 Eh
Two Electron Energy 2271.39842354 Eh
Potential Energy -2259.95033141 Eh
Kinetic Energy 1095.35508196 Eh
Virial Ratio 2.06321253

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -39.56900 38.31686 -1.25214
y -39.37643 38.73836 -0.63807
z 7.96968 -8.02367 -0.05399
μ [Debye] 3.57472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1164.59524945 Eh
Dispersion correction -0.05416192 Eh
Final Single Point Energy -1164.65064642 Eh
Nuclear Repulsion 1826.64606183 Eh

Report data Creative Commons License
This HTML file Creative Commons License