GENERAL INFO

Title: C49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200502
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C28H33ClN4ORu
Calculation type: Single point
Method: DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Ru1 N5 2.177203
Ru1 C38 1.966713
Ru1 C55 1.818938
Ru1 H56 1.615403
O3 C55 1.170774
N4 C19 1.484649
N4 C12 1.482467
N4 C22 1.474292
N5 C25 1.347803
N5 C32 1.342832
N6 C33 1.451107
N6 C36 1.387758
N6 C38 1.379581
N7 C39 1.429788
N7 C37 1.388430
N7 C38 1.376695
C8 C12 1.506834
C8 H10 1.099635
C8 H11 1.098951
C8 H9 1.098324
C12 H14 1.107644
C12 H13 1.100826
C15 C19 1.512836
C15 H17 1.099663
C15 H18 1.099495
C15 H16 1.098481
C19 H20 1.100179
C19 H21 1.098344
C22 C25 1.494797
C22 H24 1.104222
C22 H23 1.103896
C25 C26 1.393175
C26 C28 1.391392
C26 H27 1.091219
C28 C30 1.390818
C28 H29 1.091803
C30 C32 1.394972
C30 H31 1.091386
C32 C33 1.497887
C33 H34 1.103719
C33 H35 1.094941
C36 C37 1.403057
C36 C61 1.393215
C37 C66 1.391744
C39 C46 1.403583
C39 C40 1.403176
C40 C47 1.493731
C40 C41 1.398670
C41 C43 1.399944
C41 H42 1.094572
C43 C57 1.495516
C43 C44 1.399744
C44 C46 1.396819
C44 H45 1.094566
C46 C51 1.493597
C47 H49 1.101656
C47 H48 1.100884
C47 H50 1.097005
C51 H52 1.102776
C51 H53 1.101007
C51 H54 1.096905
C57 H58 1.101787
C57 H59 1.098588
C57 H60 1.098027
C61 C62 1.397248
C61 H68 1.091652
C62 C64 1.401432
C62 H63 1.092214
C64 C66 1.396759
C64 H65 1.092199
C66 H67 1.092380

Solvation input

CPCM Dielectric -0.03645415Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
Ru 2.0700
Cl 2.3800
O 2.2940
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1936.30274757 Eh
Nuclear Repulsion 4464.47475198 Eh
Electronic Energy -6400.77749955 Eh
One Electron Energy -11565.28922744 Eh
Two Electron Energy 5164.51172789 Eh
Potential Energy -3806.14408320 Eh
Kinetic Energy 1869.84133563 Eh
Virial Ratio 2.03554388

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -55.10613 56.42579 1.31966
y 8.08528 -6.10933 1.97596
z -20.77244 17.47869 -3.29375
μ [Debye] 10.32318

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1936.30274757 Eh
Final Single Point Energy -1936.30274757
CPCM Dielectric -0.03645415 Eh
Nuclear Repulsion 4464.47475198 Eh

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