/Rp3/Rp3-opt Rp3_opt

Title:	/Rp3/Rp3-opt Rp3_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5911
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
/Rp3/Rp3-opt Rp3_opt
C	-3.609915	-2.211434	0.165989
C	-2.220506	-1.607516	0.366040
C	-2.287851	-0.276433	1.083699
C	-2.908668	0.832343	0.491589
C	-2.954552	2.061484	1.145642
C	-2.383672	2.206226	2.411332
C	-1.767070	1.111603	3.012614
C	-1.719895	-0.115768	2.351155
C	-1.487699	-1.490230	-0.976257
C	-0.078322	-0.884169	-0.902160
C	0.360316	-0.452209	-2.283100
C	0.375641	0.904787	-2.625869
C	0.720826	1.320617	-3.911545
C	1.050989	0.379504	-4.885274
C	1.026839	-0.978074	-4.562119
C	0.682170	-1.387401	-3.275924
C	0.906421	-1.825915	-0.206600
C	2.260039	-1.202163	0.208471
C	2.068984	-0.120278	1.251338
C	1.996473	-0.464486	2.606543
C	1.802243	0.506540	3.586314
C	1.669073	1.847091	3.225500
C	1.731022	2.203805	1.879816
C	1.930778	1.228602	0.903239
C	3.094082	-0.782527	-0.950678
H	-3.541155	-3.197049	-0.321175
H	-4.132039	-2.339164	1.126247
H	-4.234107	-1.565743	-0.472207
H	-1.651560	-2.293615	1.015788
H	-3.358533	0.737535	-0.500853
H	-3.439067	2.914586	0.663492
H	-2.415515	3.171535	2.923247
H	-1.307891	1.212313	3.998498
H	-1.218306	-0.965301	2.822907
H	-1.436178	-2.489015	-1.445698
H	-2.098084	-0.871672	-1.656091
H	-0.154270	0.030156	-0.291580
H	0.113188	1.646638	-1.865889
H	0.730417	2.386563	-4.153905
H	1.321128	0.701070	-5.894065
H	1.277919	-1.725107	-5.319500
H	0.668449	-2.455213	-3.039828
H	0.434347	-2.222477	0.706233
H	1.104561	-2.700607	-0.850149
H	2.795916	-2.030384	0.720544
H	2.105929	-1.513985	2.896794
H	1.758462	0.214893	4.638904
H	1.519098	2.612008	3.991375
H	1.624170	3.250933	1.585089
H	1.986403	1.519835	-0.148736
H	3.737611	0.099602	-0.902073
H	3.208703	-1.457311	-1.802444

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	H26	1.101587
C1	C2	1.528134
C1	H27	1.100465
C1	H28	1.101738
C2	C3	1.513721
C2	H29	1.102998
C2	C9	1.533794
C3	C4	1.401924
C3	C8	1.398153
C4	C5	1.393082
C4	H30	1.093759
C5	C6	1.396003
C5	H31	1.093163
C6	C7	1.392816
C6	H32	1.093111
C7	H33	1.092225
C7	C8	1.395060
C8	H34	1.093548
C9	H35	1.104808
C9	H36	1.103340
C9	C10	1.535950
C10	C11	1.511948
C10	H37	1.102074
C10	C17	1.529839
C11	C12	1.399701
C11	C16	1.401383
C12	H38	1.093981
C12	C13	1.394643
C13	H39	1.093193
C13	C14	1.393861
C14	H40	1.092721
C14	C15	1.395719
C15	H41	1.093035
C15	C16	1.393070
C16	H42	1.093687
C17	C18	1.547137
C17	H44	1.103857
C17	H43	1.101535
C18	H45	1.111455
C18	C19	1.514777
C18	C25	1.488405
C19	C20	1.400113
C19	C24	1.399911
C20	H46	1.094383
C20	C21	1.393043
C21	H47	1.093124
C21	C22	1.394632
C22	C23	1.393538
C22	H48	1.092774
C23	H49	1.093050
C23	C24	1.394498
C24	H50	1.092960
C25	H51	1.092998
C25	H52	1.092692

Solvation input


CPCM Dielectric	-0.00665281471726Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-967.02324045723878	Eh
Nuclear Repulsion	2189.71396758011451	Eh
Electronic Energy	-3156.73051488539841	Eh
One Electron Energy	-5660.06610494399229	Eh
Two Electron Energy	2503.33559005859388	Eh
Potential Energy	-1924.19623834276513	Eh
Kinetic Energy	957.17299788552634	Eh
Virial Ratio	2.01029097414310

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	-967.02324046	Eh
CPCM Dielectric	-0.00665281	Eh
Nuclear Repulsion	2189.71396758	Eh
Zero point vibrational energy	0.44860025	Eh
<S^2>	0.755	(expected value: 0.75)

Report data

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