/campaign/mol

JOB |

Atomic coordinates [Å]

97
/campaign/mol_1 Freq
C	2.314658	2.152219	-0.605479
C	2.866843	3.243206	-0.038234
C	4.299574	3.382024	0.218070
C	4.809031	4.572467	0.765555
C	6.176042	4.675433	0.989696
C	6.996232	3.599779	0.666061
C	6.402053	2.446918	0.128655
C	7.221884	1.253054	-0.224168
C	8.519685	1.391082	-0.736712
C	9.220617	0.238250	-1.071156
C	8.618665	-0.999325	-0.877138
C	7.320061	-1.041585	-0.346025
C	6.609601	-2.333650	-0.108043
C	7.291911	-3.561941	-0.100799
C	6.560486	-4.726772	0.103883
C	5.188230	-4.639718	0.300405
C	4.588391	-3.368534	0.298829
C	3.150858	-3.227453	0.529613
C	2.539571	-2.038597	0.700399
C	1.108714	-1.843695	0.914241
C	0.629620	-0.625647	1.423354
C	-0.728942	-0.405785	1.622973
C	-1.652895	-1.412455	1.327721
N	-3.032824	-1.223512	1.528204
C	-4.031125	-1.582206	0.625334
C	-3.920410	-1.994349	-0.704598
C	-5.093829	-2.260525	-1.401293
C	-6.351709	-2.125261	-0.794568
C	-6.458257	-1.697079	0.522960
C	-5.293499	-1.417127	1.242486
C	-5.041969	-0.928131	2.578174
C	-5.873133	-0.569359	3.641756
C	-5.299994	-0.118223	4.825773
C	-3.905034	-0.038177	4.956291
C	-3.055102	-0.390912	3.911491
C	-3.636113	-0.821261	2.717411
C	-1.190200	-2.635596	0.823273
C	0.162780	-2.838820	0.609711
N	5.300013	-2.258628	0.092891
N	6.652060	0.067286	-0.039867
N	5.095734	2.352250	-0.083530
C	0.897551	1.943752	-0.877533
C	0.470503	0.743520	-1.468536
C	-0.875868	0.481202	-1.694685
C	-1.841980	1.433882	-1.357162
N	-3.210611	1.201266	-1.575160
C	-4.227261	1.491977	-0.667308
C	-4.140479	1.896510	0.666712
C	-5.327154	2.093345	1.363804
C	-6.575360	1.893523	0.755261
C	-6.657061	1.468793	-0.565290
C	-5.478236	1.259642	-1.285616
C	-5.200249	0.793723	-2.624254
C	-6.011573	0.393477	-3.688247
C	-5.416041	-0.013704	-4.877076
C	-4.019410	-0.007040	-5.011857
C	-3.189157	0.388210	-3.966403
C	-3.790862	0.771652	-2.766503
C	-1.429057	2.650372	-0.794004
C	-0.088471	2.891760	-0.549534
H	3.001711	1.343293	-0.878577
H	2.248172	4.095677	0.257164
H	4.134461	5.396596	1.007751
H	6.600249	5.584812	1.422085
H	8.070676	3.637911	0.852811
H	8.954372	2.378748	-0.900016
H	10.225163	0.303280	-1.495674
H	9.144850	-1.912728	-1.155881
H	8.372459	-3.610351	-0.237149
H	7.061988	-5.697410	0.115788
H	4.582967	-5.533713	0.465410
H	2.581254	-4.160067	0.586985
H	3.179906	-1.148371	0.688897
H	1.340686	0.174041	1.644610
H	-1.079933	0.563750	1.979610
H	-2.949417	-2.088177	-1.191314
H	-5.031127	-2.561350	-2.449407
H	-7.252881	-2.339563	-1.372999
H	-7.437310	-1.566810	0.989329
H	-6.958498	-0.640232	3.539254
H	-5.937402	0.169020	5.664864
H	-3.472122	0.304406	5.899182
H	-1.972150	-0.336895	4.029072
H	-1.907595	-3.428137	0.604077
H	0.493904	-3.791860	0.192275
H	1.213636	-0.016453	-1.721514
H	-1.182982	-0.480122	-2.108206
H	-3.177669	2.033547	1.159089
H	-5.280702	2.388104	2.414369
H	-7.487562	2.055457	1.333517
H	-7.627133	1.287316	-1.033534
H	-7.098963	0.399385	-3.582782
H	-6.037388	-0.333049	-5.716584
H	-3.569146	-0.314355	-5.958750
H	-2.105753	0.402148	-4.089621
H	-2.175777	3.411124	-0.561482
H	0.199010	3.846810	-0.105673

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]
0	C	2.314658	2.152219	-0.605479	def2-SVP	() / []
1	C	2.866843	3.243206	-0.038234	def2-SVP	() / []
2	C	4.299574	3.382024	0.218070	def2-SVP	() / []
3	C	4.809031	4.572467	0.765555	def2-SVP	() / []
4	C	6.176042	4.675433	0.989696	def2-SVP	() / []
5	C	6.996232	3.599779	0.666061	def2-SVP	() / []
6	C	6.402053	2.446918	0.128655	def2-SVP	() / []
7	C	7.221884	1.253054	-0.224168	def2-SVP	() / []
8	C	8.519685	1.391082	-0.736712	def2-SVP	() / []
9	C	9.220617	0.238250	-1.071156	def2-SVP	() / []
10	C	8.618665	-0.999325	-0.877138	def2-SVP	() / []
11	C	7.320061	-1.041585	-0.346025	def2-SVP	() / []
12	C	6.609601	-2.333650	-0.108043	def2-SVP	() / []
13	C	7.291911	-3.561941	-0.100799	def2-SVP	() / []
14	C	6.560486	-4.726772	0.103883	def2-SVP	() / []
15	C	5.188230	-4.639718	0.300405	def2-SVP	() / []
16	C	4.588391	-3.368534	0.298829	def2-SVP	() / []
17	C	3.150858	-3.227453	0.529613	def2-SVP	() / []
18	C	2.539571	-2.038597	0.700399	def2-SVP	() / []
19	C	1.108714	-1.843695	0.914241	def2-SVP	() / []
20	C	0.629620	-0.625647	1.423354	def2-SVP	() / []
21	C	-0.728942	-0.405785	1.622973	def2-SVP	() / []
22	C	-1.652895	-1.412455	1.327721	def2-SVP	() / []
23	N	-3.032824	-1.223512	1.528204	def2-SVP	() / []
24	C	-4.031125	-1.582206	0.625334	def2-SVP	() / []
25	C	-3.920410	-1.994349	-0.704598	def2-SVP	() / []
26	C	-5.093829	-2.260525	-1.401293	def2-SVP	() / []
27	C	-6.351709	-2.125261	-0.794568	def2-SVP	() / []
28	C	-6.458257	-1.697079	0.522960	def2-SVP	() / []
29	C	-5.293499	-1.417127	1.242486	def2-SVP	() / []
30	C	-5.041969	-0.928131	2.578174	def2-SVP	() / []
31	C	-5.873133	-0.569359	3.641756	def2-SVP	() / []
32	C	-5.299994	-0.118223	4.825773	def2-SVP	() / []
33	C	-3.905034	-0.038177	4.956291	def2-SVP	() / []
34	C	-3.055102	-0.390912	3.911491	def2-SVP	() / []
35	C	-3.636113	-0.821261	2.717411	def2-SVP	() / []
36	C	-1.190200	-2.635596	0.823273	def2-SVP	() / []
37	C	0.162780	-2.838820	0.609711	def2-SVP	() / []
38	N	5.300013	-2.258628	0.092891	def2-SVP	() / []
39	N	6.652060	0.067286	-0.039867	def2-SVP	() / []
40	N	5.095734	2.352250	-0.083530	def2-SVP	() / []
41	C	0.897551	1.943752	-0.877533	def2-SVP	() / []
42	C	0.470503	0.743520	-1.468536	def2-SVP	() / []
43	C	-0.875868	0.481202	-1.694685	def2-SVP	() / []
44	C	-1.841980	1.433882	-1.357162	def2-SVP	() / []
45	N	-3.210611	1.201266	-1.575160	def2-SVP	() / []
46	C	-4.227261	1.491977	-0.667308	def2-SVP	() / []
47	C	-4.140479	1.896510	0.666712	def2-SVP	() / []
48	C	-5.327154	2.093345	1.363804	def2-SVP	() / []
49	C	-6.575360	1.893523	0.755261	def2-SVP	() / []
50	C	-6.657061	1.468793	-0.565290	def2-SVP	() / []
51	C	-5.478236	1.259642	-1.285616	def2-SVP	() / []
52	C	-5.200249	0.793723	-2.624254	def2-SVP	() / []
53	C	-6.011573	0.393477	-3.688247	def2-SVP	() / []
54	C	-5.416041	-0.013704	-4.877076	def2-SVP	() / []
55	C	-4.019410	-0.007040	-5.011857	def2-SVP	() / []
56	C	-3.189157	0.388210	-3.966403	def2-SVP	() / []
57	C	-3.790862	0.771652	-2.766503	def2-SVP	() / []
58	C	-1.429057	2.650372	-0.794004	def2-SVP	() / []
59	C	-0.088471	2.891760	-0.549534	def2-SVP	() / []
60	H	3.001711	1.343293	-0.878577	def2-SVP	() / []
61	H	2.248172	4.095677	0.257164	def2-SVP	() / []
62	H	4.134461	5.396596	1.007751	def2-SVP	() / []
63	H	6.600249	5.584812	1.422085	def2-SVP	() / []
64	H	8.070676	3.637911	0.852811	def2-SVP	() / []
65	H	8.954372	2.378748	-0.900016	def2-SVP	() / []
66	H	10.225163	0.303280	-1.495674	def2-SVP	() / []
67	H	9.144850	-1.912728	-1.155881	def2-SVP	() / []
68	H	8.372459	-3.610351	-0.237149	def2-SVP	() / []
69	H	7.061988	-5.697410	0.115788	def2-SVP	() / []
70	H	4.582967	-5.533713	0.465410	def2-SVP	() / []
71	H	2.581254	-4.160067	0.586985	def2-SVP	() / []
72	H	3.179906	-1.148371	0.688897	def2-SVP	() / []
73	H	1.340686	0.174041	1.644610	def2-SVP	() / []
74	H	-1.079933	0.563750	1.979610	def2-SVP	() / []
75	H	-2.949417	-2.088177	-1.191314	def2-SVP	() / []
76	H	-5.031127	-2.561350	-2.449407	def2-SVP	() / []
77	H	-7.252881	-2.339563	-1.372999	def2-SVP	() / []
78	H	-7.437310	-1.566810	0.989329	def2-SVP	() / []
79	H	-6.958498	-0.640232	3.539254	def2-SVP	() / []
80	H	-5.937402	0.169020	5.664864	def2-SVP	() / []
81	H	-3.472122	0.304406	5.899182	def2-SVP	() / []
82	H	-1.972150	-0.336895	4.029072	def2-SVP	() / []
83	H	-1.907595	-3.428137	0.604077	def2-SVP	() / []
84	H	0.493904	-3.791860	0.192275	def2-SVP	() / []
85	H	1.213636	-0.016453	-1.721514	def2-SVP	() / []
86	H	-1.182982	-0.480122	-2.108206	def2-SVP	() / []
87	H	-3.177669	2.033547	1.159089	def2-SVP	() / []
88	H	-5.280702	2.388104	2.414369	def2-SVP	() / []
89	H	-7.487562	2.055457	1.333517	def2-SVP	() / []
90	H	-7.627133	1.287316	-1.033534	def2-SVP	() / []
91	H	-7.098963	0.399385	-3.582782	def2-SVP	() / []
92	H	-6.037388	-0.333049	-5.716584	def2-SVP	() / []
93	H	-3.569146	-0.314355	-5.958750	def2-SVP	() / []
94	H	-2.105753	0.402148	-4.089621	def2-SVP	() / []
95	H	-2.175777	3.411124	-0.561482	def2-SVP	() / []
96	H	0.199010	3.846810	-0.105673	def2-SVP	() / []

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Show entries

Search:

Atom1	Atom2	Distance
C1	C42	1.457966
C1	C2	1.347935
C1	H61	1.095895
C10	C11	1.389813
C10	H67	1.092500
C11	C12	1.403652
C11	H68	1.090355
C12	C13	1.493593
C12	N40	1.330245
C13	C14	1.405097

Showing 1 to 10 of 107 entries

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Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	-7.79564	9.68560	1.88997
y	-0.19004	0.22570	0.03566
z	0.28977	-0.31299	-0.02322
μ [Debye]			4.80513

Frontier orbitals

All Homo/Lumo range:

Show entries

No	Occ	E(eV)
196	2.0000	-6.3176
197	2.0000	-6.2883
198	2.0000	-5.8496
199	2.0000	-5.6157
200	2.0000	-5.5304
201	0.0000	-1.7755
202	0.0000	-1.7216
203	0.0000	-1.4748
204	0.0000	-1.2937
205	0.0000	-0.7975

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Report data

This HTML file

Title:	/campaign/mol_1 Freq
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/25
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C55H37N5
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Electrostatic moments

Charge

Dipole moment

Frontier orbitals