GENERAL INFO

Title: CH3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319551
Program: Orca 5.0.4 - RELEASE
Author: Novotny, Jan
Formula: C7H16Cl2N3Ru
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 2.339376
Ru1 Cl2 2.335357
Ru1 N18 2.103439
Ru1 N19 2.099138
Ru1 C26 2.054585
N4 C5 1.337070
N4 C9 1.335855
C5 C6 1.381443
C5 H10 1.083777
C6 C7 1.390487
C6 H11 1.083610
C7 C12 1.494126
C7 C8 1.389089
C8 C9 1.382762
C8 H13 1.083480
C9 H14 1.083740
C12 H17 1.093388
C12 H16 1.090790
C12 H15 1.089796
N18 H25 1.014242
N18 H23 1.014180
N18 H24 1.013780
N19 H21 1.014356
N19 H22 1.014257
N19 H20 1.013889
C26 H29 1.096495
C26 H28 1.094584
C26 H27 1.092681

Total SCF energy

Value Units
Total Energy -1455.46550587 Eh
Nuclear Repulsion 1234.00382402 Eh
Electronic Energy -2689.46932989 Eh
One Electron Energy -4490.86909614 Eh
Two Electron Energy 1801.39976626 Eh
Potential Energy -2846.73270582 Eh
Kinetic Energy 1391.26719995 Eh
Virial Ratio 2.04614376

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.94312 35.05909 -0.88403
y -49.93942 48.71857 -1.22085
z 61.06104 -59.49874 1.56229
μ [Debye] 5.51796

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.46550587 Eh
Nuclear Repulsion 1234.00382402 Eh
<S^2> 0.754 (expected value: 0.75)

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