/Rtb3-1/Rtb3-1-sp Rtb3_1_sp

Title:	/Rtb3-1/Rtb3-1-sp Rtb3_1_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5900
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C25H27
Calculation type:	Single point
Method:	DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

52
/Rtb3-1/Rtb3-1-sp Rtb3_1_sp
C	-4.037630	-1.584390	1.284890
H	-1.212540	-3.699640	0.620460
C	-1.438430	-3.182500	-0.317080
C	-2.541690	-1.366530	1.052030
H	-0.509440	-4.701170	-1.536900
C	-2.190730	0.119090	1.202740
C	-1.040730	-3.746040	-1.529820
C	-2.113660	-1.957410	-0.273780
C	-1.311680	-3.086680	-2.727440
C	-2.388920	-1.311840	-1.486800
H	-0.995660	-3.520240	-3.679600
C	-1.988850	-1.866640	-2.700700
H	-2.915420	-0.353390	-1.483620
H	-2.204670	-1.340720	-3.634320
H	-2.392780	0.405230	2.248970
H	-2.883880	0.723670	0.591750
H	-2.002330	-1.924640	1.835840
H	0.668990	-1.555460	-0.671390
H	1.660950	-2.113210	-2.827760
C	1.631600	-1.114030	-0.932090
C	2.195940	-1.434910	-2.157840
C	1.708320	0.108850	1.242270
C	2.284270	-0.238060	-0.019830
C	2.432540	1.016970	2.182000
C	3.431970	-0.901090	-2.537490
H	3.872550	-1.154650	-3.504600
C	3.539810	0.289180	-0.431680
C	4.095670	-0.036750	-1.660580
H	4.078250	0.973170	0.226460
H	5.061410	0.390900	-1.943380
C	0.309280	-0.309060	1.582290
C	-0.761130	0.509090	0.822850
H	-0.630360	0.283720	-0.247370
C	-0.509720	1.990510	0.985640
C	-0.740050	2.643460	2.203340
H	-1.146870	2.084880	3.050920
C	-0.447790	3.997220	2.357420
H	-0.635660	4.487440	3.316360
C	0.087040	4.725220	1.293950
H	0.318580	5.786520	1.414610
C	0.322790	4.087490	0.076670
H	0.742230	4.647060	-0.763510
C	0.024740	2.733230	-0.072840
H	0.219000	2.235030	-1.026990
H	0.158100	-1.376800	1.351530
H	0.141940	-0.195480	2.666300
H	-4.631980	-1.071260	0.511700
H	-4.344190	-1.186910	2.265570
H	-4.294540	-2.653880	1.252130
H	3.478110	0.704920	2.342200
H	1.935660	1.052060	3.161210
H	2.466780	2.054940	1.800290

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	C4	1.529550
C1	H49	1.100402
C1	H48	1.101682
C1	H47	1.101988
H2	C3	1.094277
C3	C8	1.399520
C3	C7	1.395163
C4	C8	1.513315
C4	H17	1.103066
C4	C6	1.533934
H5	C7	1.092974
C6	H15	1.103312
C6	C32	1.529762
C6	H16	1.104211
C7	C9	1.393723
C8	C10	1.401409
C9	C12	1.395626
C9	H11	1.092910
C10	H13	1.093544
C10	C12	1.393346
C12	H14	1.093077
H18	C20	1.090616
H19	C21	1.093205
C20	C21	1.387050
C20	C23	1.423208
C21	C25	1.398881
C22	C31	1.499192
C22	C23	1.430021
C22	C24	1.494078
C23	C27	1.422668
C24	H52	1.106461
C24	H50	1.102840
C24	H51	1.098623
C25	C28	1.398768
C25	H26	1.092568
C27	H29	1.091287
C27	C28	1.387590
C28	H30	1.093396
C31	H46	1.102715
C31	H45	1.102803
C31	C32	1.546576
C32	C34	1.511394
C32	H33	1.101482
C34	C35	1.400782
C34	C43	1.399164
C35	C37	1.393493
C35	H36	1.093575
C37	C39	1.395348
C37	H38	1.093241
C39	H40	1.092944
C39	C41	1.394291
C41	H42	1.093138
C41	C43	1.394707
C43	H44	1.093774

Solvation input


CPCM Dielectric	-0.00822978361781Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-962.74919593424784	Eh
Nuclear Repulsion	2137.36282507056239	Eh
Electronic Energy	-3100.10379122119230	Eh
One Electron Energy	-5554.23939424871060	Eh
Two Electron Energy	2454.13560302751830	Eh
Potential Energy	-1924.42303034136921	Eh
Kinetic Energy	961.67383440712126	Eh
Virial Ratio	2.00111821855670

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	-962.74919593	Eh
CPCM Dielectric	-0.00822978	Eh
Nuclear Repulsion	2137.36282507	Eh
<S^2>	1.324	(expected value: 0.75)

Report data

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