GENERAL INFO

Title: EQ1_Orca_ROKS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485734
Program: Orca 6.1.0 - RELEASE
Author: Novotny, Jan
Formula: C9H13Cl2N2O2Ru
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 N4 1.995522
Ru1 Cl2 2.327594
Ru1 N24 1.994547
Ru1 Cl23 2.327738
Ru1 O17 2.017277
Ru1 O3 2.018027
O3 C5 1.269920
N4 C12 1.144466
C5 C6 1.395756
C5 C8 1.496603
C6 C18 1.395730
C6 H7 1.080064
C8 H10 1.092128
C8 H9 1.091964
C8 H11 1.087710
C12 C13 1.441602
C13 H16 1.090502
C13 H15 1.090534
C13 H14 1.090444
O17 C18 1.269943
C18 C19 1.496668
C19 H22 1.087686
C19 H21 1.091993
C19 H20 1.092052
N24 C25 1.144627
C25 C26 1.441753
C26 H29 1.090446
C26 H28 1.090579
C26 H27 1.090474

Solvation input

CPCM Dielectric -0.04161857061835Eh

Parameters:
Epsilon 4.8030
Refrac 1.4459
Epsilon function type CPCM

Radii (Å):
Ru 2.4000
Cl 2.1000
O 1.8240
N 1.8600
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -1625.44841349459853 Eh
Nuclear Repulsion 1562.20608807545773 Eh
Electronic Energy -3187.61288299943772 Eh
One Electron Energy -5380.41172123920387 Eh
Two Electron Energy 2192.79883823976616 Eh
Potential Energy -3185.94430588300929 Eh
Kinetic Energy 1560.49589238841077 Eh
Virial Ratio 2.04162300036995

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 51.561685025 -47.679097082 3.882587943
y -0.616559337 0.592149422 -0.024409915
z 5.322634198 -5.134248428 0.188385770
μ [Debye] 9.880559033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1625.44841349 Eh
Final Single Point Energy -1625.44841349 Eh
CPCM Dielectric -0.04161857 Eh
Nuclear Repulsion 1562.20608808 Eh

Report data Creative Commons License
This HTML file Creative Commons License