/A3/A3-opt A3_opt

Title:	/A3/A3-opt A3_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5927
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C25H26
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

51
/A3/A3-opt A3_opt
C	-4.047512	-1.534074	1.080429
C	-2.650159	-1.389644	0.476379
C	-2.694516	-0.541425	-0.776481
C	-2.816556	0.853295	-0.715496
C	-2.878782	1.618673	-1.878795
C	-2.824638	1.003951	-3.130310
C	-2.706752	-0.382526	-3.206562
C	-2.641851	-1.143387	-2.038293
C	-1.662512	-0.873954	1.530283
C	-0.260592	-0.535340	1.015293
C	0.615618	0.008944	2.120388
C	1.101681	1.319321	2.060951
C	1.919689	1.829702	3.070180
C	2.266322	1.032053	4.160271
C	1.790410	-0.278317	4.230922
C	0.974986	-0.782739	3.219619
C	0.412150	-1.720286	0.305887
C	1.784876	-1.390705	-0.221544
C	1.907765	-0.210820	-1.113283
C	0.931282	0.068964	-2.082745
C	1.049178	1.177770	-2.916869
C	2.140290	2.038448	-2.792218
C	3.112920	1.779154	-1.825507
C	2.995631	0.668195	-0.994060
C	2.858167	-2.124818	0.110577
H	-4.750315	-1.972807	0.356274
H	-4.446373	-0.552852	1.384252
H	-4.023806	-2.180214	1.972327
H	-2.322058	-2.396169	0.166448
H	-2.858076	1.351128	0.256739
H	-2.969129	2.705273	-1.808047
H	-2.877158	1.604474	-4.042205
H	-2.662014	-0.876220	-4.180269
H	-2.544787	-2.231089	-2.104763
H	-1.592396	-1.632085	2.329604
H	-2.077465	0.027403	2.013739
H	-0.370170	0.270120	0.272346
H	0.841476	1.944204	1.201324
H	2.289669	2.856270	3.002202
H	2.906179	1.428515	4.953303
H	2.058613	-0.913145	5.080257
H	0.616241	-1.814065	3.286350
H	0.487002	-2.579197	0.991717
H	-0.230541	-2.044659	-0.530789
H	0.063951	-0.586566	-2.192546
H	0.276339	1.370767	-3.665702
H	2.228373	2.913866	-3.440227
H	3.965390	2.454369	-1.709215
H	3.744118	0.487746	-0.218208
H	2.768610	-2.973880	0.793772
H	3.850024	-1.908172	-0.295849

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H27	1.101905
C1	H26	1.100372
C1	C2	1.529160
C1	H28	1.101608
C2	C9	1.533655
C2	H29	1.103087
C2	C3	1.513638
C3	C4	1.401377
C3	C8	1.399036
C4	H30	1.093070
C4	C5	1.393894
C5	C6	1.395387
C5	H31	1.092642
C6	C7	1.393567
C6	H32	1.093133
C7	C8	1.395698
C7	H33	1.092630
C8	H34	1.094045
C9	H35	1.103899
C9	H36	1.103794
C9	C10	1.531422
C10	C17	1.536208
C10	H37	1.101246
C10	C11	1.511696
C11	C16	1.401505
C11	C12	1.398885
C12	H38	1.094141
C12	C13	1.395768
C13	C14	1.394524
C13	H39	1.093320
C14	H40	1.093389
C14	C15	1.395906
C15	C16	1.393589
C15	H41	1.093759
C16	H42	1.093976
C17	H43	1.101678
C17	C18	1.507045
C17	H44	1.103765
C18	C19	1.484058
C18	C25	1.342080
C19	C20	1.404156
C19	C24	1.403686
C20	C21	1.392520
C20	H45	1.092721
C21	C22	1.395288
C21	H46	1.093288
C22	H47	1.092717
C22	C23	1.395626
C23	C24	1.392584
C23	H48	1.093684
C24	H49	1.093042
C25	H50	1.093473
C25	H51	1.093571

Solvation input


CPCM Dielectric	-0.00730274120640Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-966.47144455461591	Eh
Nuclear Repulsion	2154.91154236449120	Eh
Electronic Energy	-3121.37570536176327	Eh
One Electron Energy	-5589.76857004166777	Eh
Two Electron Energy	2468.39286467990451	Eh
Potential Energy	-1923.14763743603999	Eh
Kinetic Energy	956.67619288142396	Eh
Virial Ratio	2.01023883707578

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-966.47144455	Eh
CPCM Dielectric	-0.00730274	Eh
Nuclear Repulsion	2154.91154236	Eh
Zero point vibrational energy	0.44015171	Eh

Report data

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