/Rp2/Rp2-opt Rp2_opt

Title:	/Rp2/Rp2-opt Rp2_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5913
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C17H19
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

36
/Rp2/Rp2-opt Rp2_opt
C	2.922576	0.095222	-1.853530
C	2.073522	0.156949	-0.585066
C	1.945474	-1.200176	0.072566
C	1.305324	-2.262691	-0.580209
C	1.177437	-3.507712	0.032014
C	1.689060	-3.715969	1.313733
C	2.327489	-2.668265	1.974788
C	2.452056	-1.423157	1.357032
C	0.702681	0.779867	-0.871851
C	-0.189854	0.916995	0.366642
C	-1.584342	1.390743	-0.015344
C	-1.793631	2.678944	-0.526523
C	-3.070113	3.104967	-0.887191
C	-4.164449	2.250490	-0.738463
C	-3.969199	0.968169	-0.228368
C	-2.688540	0.544371	0.129166
C	0.408768	1.801342	1.409601
H	2.590337	0.813128	0.136031
H	0.896798	-2.115158	-1.583995
H	0.673941	-4.322530	-0.494952
H	1.588502	-4.692165	1.794877
H	2.730898	-2.818885	2.979521
H	2.948383	-0.602167	1.882828
H	0.853660	1.775849	-1.324196
H	0.173135	0.176720	-1.629203
H	-0.316223	-0.089867	0.802740
H	-0.944808	3.359667	-0.639075
H	-3.213723	4.112829	-1.285374
H	-5.166829	2.585598	-1.017837
H	-4.819260	0.291446	-0.105889
H	-2.539204	-0.463706	0.527332
H	0.053965	1.749849	2.442489
H	1.052094	2.641699	1.129761
H	2.463357	-0.561168	-2.610234
H	3.929662	-0.293590	-1.639246
H	3.029374	1.096042	-2.301069

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	1.527647
C1	H36	1.101516
C1	H34	1.101967
C1	H35	1.100597
C2	C3	1.513494
C2	H18	1.103472
C2	C9	1.532801
C3	C8	1.398642
C3	C4	1.401729
C4	H19	1.093730
C4	C5	1.393287
C5	C6	1.395684
C5	H20	1.093220
C6	C7	1.393653
C6	H21	1.092964
C7	C8	1.395505
C7	H22	1.093121
C8	H23	1.093996
C9	H24	1.104260
C9	H25	1.103534
C9	C10	1.532739
C10	C11	1.521495
C10	H26	1.104501
C10	C17	1.492709
C11	C12	1.401630
C11	C16	1.398743
C12	H27	1.093870
C12	C13	1.393192
C13	H28	1.093142
C13	C14	1.396360
C14	H29	1.093212
C14	C15	1.393796
C15	H30	1.093416
C15	C16	1.395537
C16	H31	1.094101
C17	H32	1.093341
C17	H33	1.094705

Solvation input


CPCM Dielectric	-0.00500555006850Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-657.94072603879226	Eh
Nuclear Repulsion	1116.24396404405138	Eh
Electronic Energy	-1774.17960835583926	Eh
One Electron Energy	-3103.41979211667604	Eh
Two Electron Energy	1329.24018376083677	Eh
Potential Energy	-1309.19969169491537	Eh
Kinetic Energy	651.25896565612311	Eh
Virial Ratio	2.01025975953504

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	-657.94072604	Eh
CPCM Dielectric	-0.00500555	Eh
Nuclear Repulsion	1116.24396404	Eh
Zero point vibrational energy	0.30953066	Eh
<S^2>	0.755	(expected value: 0.75)

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