GENERAL INFO

Title: BH2_opt_U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319555
Program: Orca 5.0.3 - RELEASE
Author: Novotny, Jan
Formula: C6H15BCl2N3Ru
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
Ru1 Cl2 2.333518
Ru1 Cl3 2.333457
Ru1 N19 2.102939
Ru1 N20 2.102840
Ru1 B4 1.944691
B4 H27 1.215600
B4 H28 1.215595
N5 C10 1.332832
N5 C6 1.332203
C6 C7 1.384184
C6 H11 1.085363
C7 C8 1.390026
C7 H12 1.083758
C8 C13 1.494833
C8 C9 1.390694
C9 C10 1.383501
C9 H14 1.083793
C10 H15 1.085368
C13 H18 1.093508
C13 H16 1.090522
C13 H17 1.090069
N19 H24 1.015503
N19 H25 1.013611
N19 H26 1.012944
N20 H22 1.015524
N20 H21 1.013589
N20 H23 1.012967

Total SCF energy

Value Units
Total Energy -1441.59141165 Eh
Nuclear Repulsion 1179.92593033 Eh
Electronic Energy -2621.51734197 Eh
One Electron Energy -4363.49132797 Eh
Two Electron Energy 1741.97398600 Eh
Potential Energy -2819.06824491 Eh
Kinetic Energy 1377.47683327 Eh
Virial Ratio 2.04654494

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 99.36235 -97.05928 2.30306
y 0.04553 -0.04154 0.00399
z 0.19142 -0.17086 0.02057
μ [Debye] 5.85416

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

g-matrix and ZFS

g-matrix
2.0224280 -0.0000287 0.0000253
-0.0000257 2.0732495 0.0000995
0.0000174 -0.0012938 2.0216781
g(tot) X= 2.0216707 Y= 2.0224286 Z= 2.0732565 iso= 2.0391186

ZFS

D=
E/D=
D E
SPIN-SPIN

Final results

Total Energy -1441.59141165 Eh
Final Single Point Energy -1441.59141165
Nuclear Repulsion 1179.92593033 Eh
<S^2> 0.759 (expected value: 0.75)

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