GENERAL INFO

Title: F_coplanar_U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319557
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 Cl3 2.344576
Ru1 Cl2 2.344479
Ru1 N5 2.151010
Ru1 N20 2.091437
Ru1 N19 2.091396
Ru1 F4 1.904321
N5 C6 1.344823
N5 C10 1.341941
C6 C7 1.378657
C6 H11 1.081322
C7 C8 1.390519
C7 H12 1.083465
C8 C13 1.493634
C8 C9 1.387395
C9 C10 1.381502
C9 H14 1.083213
C10 H15 1.081395
C13 H18 1.092500
C13 H17 1.092117
C13 H16 1.089325
N19 H24 1.017228
N19 H26 1.013413
N19 H25 1.012825
N20 H22 1.017232
N20 H23 1.013422
N20 H21 1.012843

Total SCF energy

Value Units
Total Energy -1515.42203637 Eh
Nuclear Repulsion 1251.43030700 Eh
Electronic Energy -2766.85234337 Eh
One Electron Energy -4612.37453245 Eh
Two Electron Energy 1845.52218908 Eh
Potential Energy -2966.52987686 Eh
Kinetic Energy 1451.10784049 Eh
Virial Ratio 2.04432076

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 90.65344 -87.71309 2.94035
y 0.12151 -0.10285 0.01865
z -0.00046 0.00254 0.00208
μ [Debye] 7.47392

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

g-matrix and ZFS

g-matrix
2.0255567 -0.0000511 -0.0000134
-0.0000317 2.0534218 -0.0000446
-0.0000202 -0.0002679 2.0225946
g(tot) X= 2.0225937 Y= 2.0255567 Z= 2.0534227 iso= 2.0338577

ZFS

D=
E/D=
D E
SPIN-SPIN

Final results

Total Energy -1515.42203637 Eh
Final Single Point Energy -1515.42203637
Nuclear Repulsion 1251.430307 Eh
<S^2> 0.754 (expected value: 0.75)

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