/Rtb3-2/Rtb3-2-opt Rtb3_2_opt

Title:	/Rtb3-2/Rtb3-2-opt Rtb3_2_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5899
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C25H27
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

52
/Rtb3-2/Rtb3-2-opt Rtb3_2_opt
C	0.511860	-3.614903	0.255188
H	1.387162	0.015284	-1.785823
H	2.891632	1.737053	-2.646842
C	1.421354	0.980501	-1.281903
H	-2.118576	2.135941	0.670211
C	2.273683	1.956951	-1.772324
H	-2.682395	2.317623	3.029367
C	-0.217600	0.180656	0.421038
H	-4.072132	-0.952870	1.631504
C	0.615113	1.201985	-0.131126
C	-2.420956	1.207029	1.181871
H	-0.607435	1.068572	2.352445
C	-3.232042	1.587500	2.415332
H	-4.196734	2.035999	2.133465
C	-1.121093	0.468998	1.581170
C	-3.981600	-0.704173	0.570670
C	2.358006	3.209031	-1.153874
C	-3.196850	0.386956	0.176049
H	-3.442617	0.712818	3.051018
H	3.035241	3.974670	-1.539501
C	0.708440	2.491191	0.466271
H	-5.263269	-2.327028	-0.041502
C	-4.650953	-1.483640	-0.371559
H	-1.404364	-0.478646	2.070240
C	1.561291	3.464714	-0.033405
C	-3.096663	0.670481	-1.190764
H	0.116235	2.721408	1.353472
C	-4.543097	-1.188742	-1.730918
H	-2.480840	1.514182	-1.515520
H	1.613665	4.437752	0.462404
C	-3.761087	-0.108516	-2.137655
H	-5.070692	-1.796990	-2.469982
H	-3.669009	0.132447	-3.199928
C	-0.220378	-1.224290	-0.090792
C	0.748040	-2.167462	0.672752
H	0.505058	-2.075967	1.745721
C	2.174554	-1.702393	0.494053
C	2.929662	-2.060631	-0.629262
H	2.518191	-2.760771	-1.360889
C	4.195403	-1.517848	-0.844575
H	4.763726	-1.803291	-1.733844
C	4.731448	-0.604613	0.062565
H	5.714660	-0.163128	-0.117306
C	4.000835	-0.257902	1.198434
H	4.412962	0.451558	1.920569
C	2.738032	-0.807075	1.410356
H	2.164090	-0.520556	2.296433
H	-1.238298	-1.636418	0.014459
H	0.022403	-1.275575	-1.163957
H	-0.482797	-3.952921	0.583671
H	1.265237	-4.287060	0.693139
H	0.549895	-3.732114	-0.839359

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	C35	1.524869
C1	H51	1.100533
C1	H52	1.101462
C1	H50	1.100682
H2	C4	1.089380
H3	C6	1.093160
C4	C10	1.422451
C4	C6	1.385797
H5	C11	1.102772
C6	C17	1.399034
H7	C13	1.101013
C8	C15	1.498448
C8	C34	1.495276
C8	C10	1.428779
H9	C16	1.093350
C10	C21	1.423954
C11	C15	1.547182
C11	C18	1.512022
C11	C13	1.524482
H12	C15	1.103720
C13	H14	1.100559
C13	H19	1.101593
C15	H24	1.103386
C16	C23	1.394058
C16	C18	1.400757
C17	H20	1.092501
C17	C25	1.398420
C18	C26	1.399500
C21	C25	1.387364
C21	H27	1.091253
H22	C23	1.093239
C23	C28	1.395154
C25	H30	1.093331
C26	H29	1.093863
C26	C31	1.394596
C28	C31	1.394225
C28	H32	1.092949
C31	H33	1.093145
C34	H48	1.103217
C34	H49	1.101479
C34	C35	1.552548
C35	H36	1.103936
C35	C37	1.511014
C37	C46	1.399540
C37	C38	1.400128
C38	C40	1.393942
C38	H39	1.093061
C40	C42	1.394362
C40	H41	1.093283
C42	C44	1.394347
C42	H43	1.092689
C44	H45	1.093006
C44	C46	1.393260
C46	H47	1.093908

Solvation input


CPCM Dielectric	-0.00718741491231Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-967.05553365064782	Eh
Nuclear Repulsion	2153.71652278153078	Eh
Electronic Energy	-3120.76470792665532	Eh
One Electron Energy	-5588.06300664712217	Eh
Two Electron Energy	2467.29829872046685	Eh
Potential Energy	-1924.25198878667743	Eh
Kinetic Energy	957.19645513602973	Eh
Virial Ratio	2.01029995301562

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	-967.05553365	Eh
CPCM Dielectric	-0.00718741	Eh
Nuclear Repulsion	2153.71652278	Eh
Zero point vibrational energy	0.45010467	Eh
<S^2>	0.787	(expected value: 0.75)

Report data

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