/A2/A2-opt A2_opt

Title:	/A2/A2-opt A2_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5929
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C17H18
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

35
/A2/A2-opt A2_opt
C	-0.443820	-0.805022	-2.432861
C	-0.309019	-1.174361	-1.149967
C	-1.506642	-1.342566	-0.253386
H	-2.422655	-1.166104	-0.839634
H	-1.568202	-2.384694	0.107064
C	-1.493325	-0.410631	0.972312
C	-2.739095	-0.622235	1.828063
H	-2.818136	-1.673165	2.147603
H	-3.656940	-0.374666	1.271656
H	-2.713311	0.008694	2.729224
C	-1.312353	1.031649	0.554277
C	-0.135209	1.719942	0.865034
H	0.646644	1.207172	1.432361
C	0.057693	3.038984	0.453293
H	0.986655	3.556392	0.707004
C	-0.929912	3.693804	-0.280127
H	-0.782266	4.727056	-0.604650
C	-2.109745	3.018961	-0.597167
H	-2.890560	3.523507	-1.172394
C	-2.296265	1.701489	-0.184473
H	-3.224035	1.185339	-0.447262
H	-0.614873	-0.678495	1.582643
C	1.031305	-1.394068	-0.552049
C	2.112365	-0.564685	-0.888682
H	1.949563	0.267497	-1.577655
C	3.372858	-0.767831	-0.332765
H	4.197752	-0.104500	-0.605370
C	3.580226	-1.803011	0.579238
H	4.567938	-1.960043	1.019855
C	2.513681	-2.629337	0.931510
H	2.663977	-3.443438	1.645363
C	1.252378	-2.422720	0.377011
H	0.430013	-3.083462	0.661420
H	-1.431261	-0.611670	-2.861125
H	0.420295	-0.698233	-3.094156

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	C2	1.341790
C1	H35	1.093348
C1	H34	1.093542
C2	C23	1.483996
C2	C3	1.505474
C3	C6	1.539810
C3	H4	1.101774
C3	H5	1.104420
C6	C7	1.526116
C6	H22	1.102694
C6	C11	1.512506
C7	H9	1.101507
C7	H8	1.101275
C7	H10	1.100376
C11	C20	1.400900
C11	C12	1.398565
C12	C14	1.395211
C12	H13	1.093658
C14	H15	1.093184
C14	C16	1.393577
C16	C18	1.395684
C16	H17	1.093034
C18	H19	1.093218
C18	C20	1.393140
C20	H21	1.093721
C23	C32	1.403621
C23	C24	1.403527
C24	C26	1.392535
C24	H25	1.092573
C26	H27	1.093056
C26	C28	1.395116
C28	H29	1.092876
C28	C30	1.394428
C30	H31	1.093131
C30	C32	1.393214
C32	H33	1.092590

Solvation input


CPCM Dielectric	-0.00521074599832Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-657.38225106960533	Eh
Nuclear Repulsion	1141.62597151913315	Eh
Electronic Energy	-1799.00294923639603	Eh
One Electron Energy	-3153.70245599760483	Eh
Two Electron Energy	1354.69950676120880	Eh
Potential Energy	-1308.12284278448669	Eh
Kinetic Energy	650.74059171488125	Eh
Virial Ratio	2.01020630868780

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-657.38225107	Eh
CPCM Dielectric	-0.00521075	Eh
Nuclear Repulsion	1141.62597152	Eh
Zero point vibrational energy	0.30110342	Eh

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