GENERAL INFO

Title: F_perp_U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319558
Program: Orca 5.0.3 - RELEASE
Author: Novotny, Jan
Formula: C6H13Cl2FN3Ru
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 2.333332
Ru1 Cl3 2.333317
Ru1 N5 2.116310
Ru1 N19 2.097439
Ru1 N20 2.097394
Ru1 F4 1.915460
N5 C6 1.335436
N5 C10 1.332600
C6 C7 1.377768
C6 H11 1.079670
C7 C8 1.391391
C7 H12 1.082988
C8 C13 1.493164
C8 C9 1.388243
C9 C10 1.380616
C9 H14 1.082710
C10 H15 1.079743
C13 H18 1.092343
C13 H17 1.091977
C13 H16 1.089082
N19 H24 1.018603
N19 H26 1.013883
N19 H25 1.013567
N20 H22 1.018601
N20 H23 1.013875
N20 H21 1.013577

Total SCF energy

Value Units
Total Energy -1515.41618169 Eh
Nuclear Repulsion 1256.73050686 Eh
Electronic Energy -2772.14668855 Eh
One Electron Energy -4622.84265106 Eh
Two Electron Energy 1850.69596252 Eh
Potential Energy -2966.52731443 Eh
Kinetic Energy 1451.11113273 Eh
Virial Ratio 2.04431435

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 90.27001 -87.23583 3.03418
y 0.11125 -0.09226 0.01899
z -0.01150 0.01270 0.00120
μ [Debye] 7.71243

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

g-matrix and ZFS

g-matrix
2.0182287 0.0000075 -0.0000171
-0.0000070 2.0230931 -0.0000517
-0.0000126 -0.0000801 2.0519996
g(tot) X= 2.0182286 Y= 2.0230930 Z= 2.0519997 iso= 2.0311071

ZFS

D=
E/D=
D E
SPIN-SPIN

Final results

Total Energy -1515.41618169 Eh
Nuclear Repulsion 1256.73050686 Eh
<S^2> 0.754 (expected value: 0.75)

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