/Rsb3/Rsb3-opt Rsb3_opt

Title:	/Rsb3/Rsb3-opt Rsb3_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5905
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C24H25
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

49
/Rsb3/Rsb3-opt Rsb3_opt
C	0.745549	2.577490	2.675111
C	0.872057	1.722632	1.415466
C	-0.234702	2.018359	0.424420
C	-1.563320	1.665910	0.699355
C	-2.573020	1.889274	-0.233318
C	-2.275698	2.483161	-1.460568
C	-0.961472	2.851946	-1.742822
C	0.047716	2.617858	-0.807365
C	0.914511	0.231682	1.765316
C	1.046203	-0.681818	0.545529
C	2.405944	-0.589926	-0.102641
C	3.570619	-0.953006	0.586882
C	4.819923	-0.871290	-0.024593
C	4.929756	-0.420994	-1.341045
C	3.779787	-0.056149	-2.038982
C	2.531156	-0.142615	-1.423089
C	0.654727	-2.142991	0.872032
C	-0.762253	-2.261175	1.322500
C	-1.887155	-2.004076	0.498086
C	-1.781889	-1.781305	-0.902991
C	-2.901145	-1.485267	-1.666263
C	-4.166647	-1.402624	-1.075114
C	-4.300245	-1.638958	0.298972
C	-3.188176	-1.937988	1.069795
H	0.712463	3.649283	2.427924
H	1.599095	2.407880	3.350457
H	-0.174706	2.332354	3.229834
H	1.824560	1.984380	0.922951
H	-1.814339	1.187342	1.649758
H	-3.596331	1.579117	-0.007237
H	-3.066234	2.652487	-2.196053
H	-0.716412	3.319092	-2.700446
H	1.080427	2.893960	-1.040330
H	-0.009307	-0.030167	2.309255
H	1.742916	0.046070	2.470789
H	0.316525	-0.327090	-0.198058
H	3.502546	-1.306037	1.619990
H	5.715925	-1.161592	0.530220
H	5.909639	-0.355435	-1.820444
H	3.853272	0.299320	-3.070068
H	1.630732	0.146758	-1.972531
H	1.328322	-2.542825	1.646514
H	0.827747	-2.749695	-0.035057
H	-0.961023	-2.464284	2.379319
H	-0.806405	-1.847922	-1.388969
H	-2.789929	-1.311953	-2.739734
H	-5.043413	-1.162986	-1.681198
H	-5.286572	-1.586845	0.767494
H	-3.298663	-2.115970	2.143253

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.527577
C1	H25	1.100426
C1	H26	1.101545
C1	H27	1.102125
C2	C9	1.532034
C2	H28	1.103787
C2	C3	1.514775
C3	C8	1.398733
C3	C4	1.401797
C4	H29	1.093299
C4	C5	1.392575
C5	H30	1.092921
C5	C6	1.395437
C6	C7	1.393865
C6	H31	1.092958
C7	C8	1.395829
C7	H32	1.093309
C8	H33	1.094074
C9	H35	1.103811
C9	C10	1.529610
C9	H34	1.103573
C10	C17	1.547541
C10	C11	1.509127
C10	H36	1.100538
C11	C16	1.399767
C11	C12	1.401334
C12	H37	1.093882
C12	C13	1.393320
C13	H38	1.093120
C13	C14	1.395663
C14	H39	1.092837
C14	C15	1.393792
C15	C16	1.394948
C15	H40	1.093113
C16	H41	1.093795
C17	H42	1.101553
C17	H43	1.104915
C17	C18	1.491550
C18	C19	1.418155
C18	H44	1.094362
C19	C24	1.422629
C19	C20	1.422577
C20	H45	1.091871
C20	C21	1.386707
C21	H46	1.093045
C21	C22	1.399208
C22	H47	1.092466
C22	C23	1.400648
C23	C24	1.385743
C23	H48	1.093192
C24	H49	1.093708

Solvation input


CPCM Dielectric	-0.00647438843038Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-927.81692406034801	Eh
Nuclear Repulsion	1999.23106343987502	Eh
Electronic Energy	-2927.04138441752548	Eh
One Electron Energy	-5227.12360016445564	Eh
Two Electron Energy	2300.08221574693016	Eh
Potential Energy	-1846.24920281692812	Eh
Kinetic Energy	918.43227875658022	Eh
Virial Ratio	2.01021811354069

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-927.81692406	Eh
CPCM Dielectric	-0.00647439	Eh
Nuclear Repulsion	1999.23106344	Eh
Zero point vibrational energy	0.42182784	Eh
<S^2>	0.79	(expected value: 0.75)

Report data

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