C82

Title:	C82
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200469
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C16H29ClN2Ru
Calculation type:	Single point
Method:	RKS

JOB |

Atomic coordinates [Å]

49
C82
Ru	0.473062	-0.155879	-0.183883
Cl	-0.224743	0.096210	-2.554221
N	-1.655708	0.157854	0.293007
C	-2.457621	-0.978167	-0.203884
H	-2.481456	-0.859201	-1.301016
C	-1.696928	-2.250755	0.106032
N	-0.363073	-2.140696	-0.486534
C	1.945452	-0.701767	1.215546
C	1.260602	0.480332	1.665039
C	2.585288	-0.406515	-0.052779
C	1.474608	1.527482	0.679003
C	2.278027	0.964988	-0.369871
C	0.527236	0.642850	2.955831
H	0.135618	-0.318074	3.322407
H	1.180840	1.055729	3.744334
H	-0.325132	1.332812	2.851844
C	1.065354	2.957949	0.809232
H	0.171500	3.067567	1.441513
H	1.863674	3.565829	1.272292
H	0.835675	3.404385	-0.169520
C	2.758537	1.696868	-1.578000
H	2.089907	2.530436	-1.834753
H	3.766564	2.113079	-1.405513
H	2.809304	1.034809	-2.453373
C	3.497610	-1.311326	-0.814619
H	3.499773	-1.065307	-1.886737
H	4.540824	-1.238412	-0.456514
H	3.193765	-2.365253	-0.721140
C	2.053544	-1.994966	1.954751
H	2.114512	-2.851990	1.266310
H	2.962999	-2.020500	2.580475
H	1.192039	-2.158129	2.619205
H	-1.664100	0.106432	1.314954
C	-3.692324	1.565839	0.420555
C	-2.260722	1.442096	-0.085755
C	-3.881135	-0.940297	0.333348
C	-4.547362	0.384698	-0.027152
H	-4.124248	2.517744	0.071315
H	-3.678162	1.612598	1.525353
H	-1.627687	2.248040	0.310951
H	-2.211801	1.504107	-1.183870
H	-4.454653	-1.789038	-0.073047
H	-3.856160	-1.067380	1.431895
H	-5.554072	0.444549	0.416847
H	-4.681882	0.429496	-1.122476
H	-2.252540	-3.127326	-0.269185
H	-1.587723	-2.365931	1.197597
H	-0.426384	-2.222895	-1.504635
H	0.245354	-2.891045	-0.161884

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	2.483744
Ru1	N3	2.203977
Ru1	N7	2.174906
Ru1	C11	2.140414
Ru1	C12	2.132799
Ru1	C10	2.131081
Ru1	C9	2.107960
Ru1	C8	2.103409
N3	C4	1.476655
N3	C35	1.469279
N3	H33	1.023274
C4	C36	1.521987
C4	C6	1.514656
C4	H5	1.103820
C6	N7	1.463700
C6	H46	1.103571
C6	H47	1.103044
N7	H48	1.023374
N7	H49	1.019120
C8	C29	1.493476
C8	C10	1.450935
C8	C9	1.438201
C9	C13	1.493446
C9	C11	1.454163
C10	C25	1.493792
C10	C12	1.440825
C11	C17	1.493548
C11	C12	1.435973
C12	C21	1.492017
C13	H15	1.104266
C13	H16	1.101541
C13	H14	1.100508
C17	H19	1.105105
C17	H18	1.100350
C17	H20	1.100006
C21	H23	1.104129
C21	H22	1.099010
C21	H24	1.098716
C25	H27	1.105374
C25	H28	1.100828
C25	H26	1.099985
C29	H31	1.104215
C29	H30	1.100981
C29	H32	1.100142
C34	C37	1.525328
C34	C35	1.523531
C34	H39	1.105878
C34	H38	1.102112
C35	H41	1.100952
C35	H40	1.098933
C36	C37	1.526247
C36	H43	1.106155
C36	H42	1.102017
C37	H45	1.104462
C37	H44	1.101899

Solvation input


CPCM Dielectric	-0.02599188Eh
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	-1291.79293729	Eh
Nuclear Repulsion	2187.63510469	Eh
Electronic Energy	-3479.42804198	Eh
One Electron Energy	-6151.91509675	Eh
Two Electron Energy	2672.48705477	Eh
Potential Energy	-2519.46136728	Eh
Kinetic Energy	1227.66842999	Eh
Virial Ratio	2.05223276

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.91332	35.40115	-1.51217
y	10.35307	-11.89691	-1.54384
z	23.85795	-20.95609	2.90186
μ [Debye]			9.19656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1291.79293729	Eh
CPCM Dielectric	-0.02599188	Eh
Nuclear Repulsion	2187.63510469	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License