GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS reaction-4-nebts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472439
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C10H22MnNO2P2
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
P1 C16 1.827250
P1 Mn13 2.221275
P1 C27 1.831821
P1 C5 1.843951
N2 C4 1.435990
N2 Mn13 2.104836
N2 C3 1.436039
C3 H20 1.121348
C3 C8 1.525386
C3 H21 1.108329
C4 H24 1.108326
C4 C5 1.525413
C4 H23 1.121368
C5 H7 1.102381
C5 H6 1.102202
C8 H9 1.102389
C8 H22 1.102219
C8 P10 1.843836
P10 C18 1.827265
P10 C25 1.831877
P10 Mn13 2.221516
C11 O12 1.157477
C11 Mn13 1.765541
Mn13 H29 1.655145
Mn13 C14 1.767414
Mn13 H30 1.720573
C14 O15 1.157446
C16 H34 1.100118
C16 H33 1.099420
C16 H17 1.100529
C18 H37 1.100105
C18 H38 1.100548
C18 H19 1.099422
C25 H26 1.100960
C25 H35 1.099293
C25 H36 1.100057
C27 H28 1.099305
C27 H31 1.100955
C27 H32 1.100067

Total SCF energy

Value Units
Total Energy -2431.27861642 Eh
Nuclear Repulsion 2006.76680505 Eh
Electronic Energy -4438.04542147 Eh
One Electron Energy -7341.51985735 Eh
Two Electron Energy 2903.47443588 Eh
Potential Energy -4852.34055022 Eh
Kinetic Energy 2421.06193380 Eh
Virial Ratio 2.00421992

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.04619 -0.04193 0.00425
y -14.57215 13.62582 -0.94633
z -3.82347 3.63565 -0.18782
μ [Debye] 2.45231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2431.27861642 Eh
Dispersion correction -0.05151561 Eh
Final Single Point Energy -2431.33708973 Eh
Nuclear Repulsion 2006.76680505 Eh

Report data Creative Commons License
This HTML file Creative Commons License