C79

Title:	C79
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200472
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C14H27ClN2Ru
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

45
C79
Ru	0.014234	-0.004538	-0.066275
Cl	-1.054548	0.439199	-2.330322
N	-1.704204	1.314761	0.705440
C	-2.950388	0.558469	0.570541
H	-3.792445	1.057128	1.084906
H	-3.194570	0.519481	-0.503090
C	-2.741094	-0.832390	1.113709
N	-1.686386	-1.520496	0.355561
C	1.591701	-1.310992	0.378480
C	1.361733	-0.408926	1.493566
C	1.911772	-0.530019	-0.787343
C	1.550121	0.937080	0.993830
C	1.886040	0.875690	-0.409658
C	1.106442	-0.794865	2.909398
H	0.542861	-1.737029	2.986814
H	2.040860	-0.941028	3.480039
H	0.527382	-0.027642	3.445375
C	1.458943	2.173801	1.817717
H	0.632299	2.133932	2.543538
H	2.380931	2.332013	2.402437
H	1.317761	3.071723	1.200716
C	2.216212	2.022625	-1.297048
H	1.708604	2.944693	-0.978002
H	3.298684	2.240117	-1.317313
H	1.904533	1.831129	-2.333163
C	2.249790	-1.059884	-2.135132
H	1.912394	-0.381979	-2.930715
H	3.337168	-1.201738	-2.262000
H	1.772457	-2.032810	-2.321664
C	1.550459	-2.797824	0.444935
H	1.277616	-3.246256	-0.520811
H	2.532472	-3.215965	0.724712
H	0.834021	-3.165159	1.194785
H	-2.419606	-0.770061	2.166467
H	-3.687367	-1.401977	1.101880
C	-1.789275	2.652185	0.134153
H	-2.636826	3.230586	0.543049
H	-0.862446	3.203071	0.338665
H	-1.903329	2.570410	-0.954326
H	-1.500536	1.407672	1.702013
H	-1.235501	-2.186337	0.979862
C	-2.199668	-2.266374	-0.788599
H	-1.369294	-2.768313	-1.302327
H	-2.944048	-3.024726	-0.488114
H	-2.655665	-1.578948	-1.510483

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Ru1	Cl2	2.542657
Ru1	N3	2.299809
Ru1	C10	2.100568
Ru1	C11	2.096836
Ru1	C13	2.096752
Ru1	C9	2.095956
Ru1	C12	2.090315
N3	C4	1.463950
N3	C36	1.456815
N3	H40	1.021406
C4	C7	1.507755
C4	H5	1.105573
C4	H6	1.101739
C7	N8	1.469928
C7	H35	1.104537
C7	H34	1.102515
N8	C42	1.459073
N8	H41	1.018034
C9	C30	1.488888
C9	C10	1.452593
C9	C11	1.439273
C10	C14	1.489531
C10	C12	1.448088
C11	C26	1.487128
C11	C13	1.455790
C12	C18	1.488819
C12	C13	1.444434
C13	C22	1.487257
C14	H16	1.104596
C14	H15	1.100586
C14	H17	1.100551
C18	H20	1.103173
C18	H19	1.100793
C18	H21	1.098584
C22	H24	1.104291
C22	H23	1.099848
C22	H25	1.098794
C26	H28	1.103906
C26	H29	1.099648
C26	H27	1.098337
C30	H32	1.103389
C30	H33	1.100224
C30	H31	1.099181
C36	H37	1.104575
C36	H39	1.097489
C36	H38	1.097412
C42	H44	1.104305
C42	H43	1.097898
C42	H45	1.096177

Solvation input


CPCM Dielectric	-0.02623464Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
Ru	2.0700
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1214.34420584	Eh
Nuclear Repulsion	1916.28507384	Eh
Electronic Energy	-3130.62927968	Eh
One Electron Energy	-5506.66711915	Eh
Two Electron Energy	2376.03783947	Eh
Potential Energy	-2364.82078204	Eh
Kinetic Energy	1150.47657620	Eh
Virial Ratio	2.05551406

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47774	0.60307	-0.87466
y	-1.16830	0.42285	-0.74545
z	13.96079	-10.31052	3.65027
μ [Debye]			9.72723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1214.34420584	Eh
Final Single Point Energy	-1214.34420584
CPCM Dielectric	-0.02623464	Eh
Nuclear Repulsion	1916.28507384	Eh

Report data

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