GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS reaction-19-nebts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472454
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C7H26BNOOsP2
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
Os1 P5 2.354479
Os1 H3 1.870369
Os1 H38 1.815830
Os1 H2 1.769410
Os1 P4 2.351192
Os1 C30 1.861477
Os1 H39 1.666652
H2 B36 1.421271
P4 C18 1.828892
P4 C26 1.826521
P4 C22 1.829223
P5 C6 1.827731
P5 C10 1.830588
P5 C14 1.826564
C6 H7 1.100549
C6 H8 1.099481
C6 H9 1.099384
C10 H12 1.100840
C10 H13 1.099205
C10 H11 1.099901
C14 H16 1.100712
C14 H17 1.098940
C14 H15 1.098886
C18 H20 1.099417
C18 H21 1.099613
C18 H19 1.100598
C22 H23 1.099640
C22 H25 1.099119
C22 H24 1.101010
C26 H28 1.100685
C26 H29 1.099770
C26 H27 1.099368
C30 O31 1.156046
H32 N37 1.014643
H33 N37 1.014753
H34 B36 1.226004
H35 B36 1.225524
B36 N37 1.502426

Total SCF energy

Value Units
Total Energy -1209.40842831 Eh
Nuclear Repulsion 1319.10154737 Eh
Electronic Energy -2528.50997567 Eh
One Electron Energy -4314.94077778 Eh
Two Electron Energy 1786.43080211 Eh
Potential Energy -2352.09440654 Eh
Kinetic Energy 1142.68597823 Eh
Virial Ratio 2.05839089

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.76111 -1.54773 0.21338
y 23.63257 -23.36015 0.27242
z 22.71202 -23.91104 -1.19902
μ [Debye] 3.17204

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1209.40842831 Eh
Dispersion correction -0.04849357 Eh
Final Single Point Energy -1209.45858367 Eh
Nuclear Repulsion 1319.10154737 Eh

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