GENERAL INFO

Title: C11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200540
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C25H24Cl2N3PRu
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 Cl45 2.507756
Ru1 Cl46 2.495523
Ru1 P2 2.267567
Ru1 N4 2.153214
Ru1 N54 2.060616
Ru1 N3 1.950898
P2 C9 1.866125
P2 C33 1.839166
P2 C18 1.832008
N3 C17 1.360660
N3 C16 1.350796
N4 C20 1.487737
N4 C6 1.475003
N4 H44 1.023122
C5 C22 1.401162
C5 C16 1.387569
C5 H24 1.091484
C6 C9 1.521515
C6 H7 1.103879
C6 H8 1.098099
C9 H10 1.099679
C9 H11 1.098565
C12 C18 1.402704
C12 C29 1.393962
C12 H13 1.094529
C14 C18 1.401702
C14 C31 1.393884
C14 H15 1.092127
C16 C20 1.501912
C17 C55 1.462519
C17 C25 1.397321
H19 C20 1.103921
C20 H21 1.100657
C22 C25 1.391128
C22 H23 1.091244
C25 H26 1.091160
C27 C31 1.395033
C27 C29 1.394844
C27 H28 1.092737
C29 H30 1.092761
C31 H32 1.092823
C33 C36 1.402374
C33 C34 1.401806
C34 C38 1.394175
C34 H35 1.092980
C36 C40 1.394490
C36 H37 1.093768
C38 C42 1.394561
C38 H39 1.092971
C40 C42 1.395512
C40 H41 1.092786
C42 H43 1.092658
C47 C55 1.397537
C47 C48 1.389086
C47 H50 1.091138
C48 C51 1.396924
C48 H49 1.091494
C51 C53 1.387394
C51 H52 1.090977
C53 N54 1.343695
C53 H56 1.093790
N54 C55 1.374527

Solvation input

CPCM Dielectric -0.06062435Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
Ru 2.0700
P 2.1200
N 1.8900
C 1.8500
H 1.2000
Cl 2.3800

Total SCF energy

Value Units
Total Energy -2488.18151943 Eh
Nuclear Repulsion 4331.83491801 Eh
Electronic Energy -6820.01643745 Eh
One Electron Energy -12073.47178599 Eh
Two Electron Energy 5253.45534854 Eh
Potential Energy -4909.35746281 Eh
Kinetic Energy 2421.17594338 Eh
Virial Ratio 2.02767481

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.98706 -40.74436 -0.75731
y 84.31178 -78.00567 6.30611
z 44.89517 -43.14051 1.75466
μ [Debye] 16.74876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.18151943 Eh
Final Single Point Energy -2488.18151943
CPCM Dielectric -0.06062435 Eh
Nuclear Repulsion 4331.83491801 Eh

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