/TSbb-Rp3-17/TSbb-Rp3-17-sp TSbb_Rp3_17_sp

Title:	/TSbb-Rp3-17/TSbb-Rp3-17-sp TSbb_Rp3_17_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5882
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
/TSbb-Rp3-17/TSbb-Rp3-17-sp TSbb_Rp3_17_sp
C	1.170030	1.559760	1.331970
H	1.346600	2.634700	1.200730
H	1.534750	1.173070	2.293700
C	1.445250	0.693260	0.129450
C	0.946570	-0.750190	0.297960
H	1.322110	-1.161570	1.252010
H	1.407290	-1.359030	-0.496570
C	-0.575280	-0.954880	0.208040
C	-0.894490	-2.419910	0.008510
C	-0.566510	-3.374130	0.981300
H	-0.064340	-3.061790	1.901200
C	-0.871700	-4.720860	0.794780
H	-0.606280	-5.448960	1.565830
C	-1.513520	-5.141400	-0.370870
H	-1.752960	-6.197650	-0.517310
C	-1.846000	-4.203050	-1.346320
H	-2.348520	-4.520230	-2.263870
C	-1.537510	-2.855930	-1.155200
H	-1.799880	-2.123540	-1.924580
C	-1.377840	-0.404990	1.400600
H	-2.396530	-0.834260	1.372020
H	-0.930670	-0.786610	2.334750
C	-1.466450	1.106030	1.500680
C	-1.956910	1.582850	2.854120
C	-2.104420	1.817200	0.349110
C	-1.834510	3.180390	0.140520
H	-1.144580	3.696170	0.814580
C	-2.418670	3.881110	-0.910720
H	-2.185580	4.939740	-1.052430
C	-3.295340	3.234940	-1.783850
H	-3.754570	3.782350	-2.610670
C	-3.577770	1.883930	-1.590090
H	-4.266620	1.366700	-2.263300
C	-2.987920	1.183250	-0.538280
H	-3.230700	0.126810	-0.403790
H	-0.248950	1.456440	1.471380
H	-0.914660	-0.431740	-0.701060
H	0.911640	1.129580	-0.733740
C	2.924110	0.730750	-0.205850
C	3.874630	0.163210	0.654790
H	3.548130	-0.320400	1.579670
C	5.232610	0.207160	0.348790
H	5.957380	-0.244070	1.031580
C	5.669480	0.825630	-0.823990
C	4.735160	1.396600	-1.686370
H	5.065320	1.882610	-2.608290
H	6.735140	0.861380	-1.063730
C	3.375450	1.347570	-1.377770
H	2.646160	1.794480	-2.059900
H	-1.954440	2.680810	2.924880
H	-1.326850	1.184190	3.665290
H	-2.992220	1.242320	3.034230

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	1.507522
C1	H2	1.097222
C1	H36	1.429550
C1	H3	1.098851
C4	H38	1.104632
C4	C39	1.516858
C4	C5	1.536433
C5	H7	1.101920
C5	C8	1.538184
C5	H6	1.104751
C8	C9	1.512620
C8	C20	1.539052
C8	H37	1.102414
C9	C10	1.401580
C9	C18	1.399217
C10	H11	1.093594
C10	C12	1.393418
C12	H13	1.093204
C12	C14	1.395538
C14	H15	1.092905
C14	C16	1.393753
C16	H17	1.093173
C16	C18	1.395143
C18	H19	1.094157
C20	C23	1.516921
C20	H22	1.103735
C20	H21	1.105811
C23	C24	1.516479
C23	C25	1.496289
C23	H36	1.267262
C24	H51	1.101772
C24	H50	1.100241
C24	H52	1.104657
C25	C26	1.405222
C25	C34	1.403540
C26	H27	1.093796
C26	C28	1.391890
C28	C30	1.395866
C28	H29	1.093211
C30	C32	1.393749
C30	H31	1.092786
C32	H33	1.093276
C32	C34	1.394697
C34	H35	1.092289
C39	C48	1.399132
C39	C40	1.402245
C40	C42	1.392723
C40	H41	1.093565
C42	H43	1.093207
C42	C44	1.395985
C44	H47	1.092879
C44	C45	1.393793
C45	H46	1.093228
C45	C48	1.395152
C48	H49	1.094026

Solvation input


CPCM Dielectric	-0.00877679995844Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-962.68646646144771	Eh
Nuclear Repulsion	2055.94040824618060	Eh
Electronic Energy	-3018.61809790766983	Eh
One Electron Energy	-5391.02152878653396	Eh
Two Electron Energy	2372.40343087886413	Eh
Potential Energy	-1924.39276695586091	Eh
Kinetic Energy	961.70630049441320	Eh
Virial Ratio	2.00101919470272

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	-962.68646646	Eh
CPCM Dielectric	-0.0087768	Eh
Nuclear Repulsion	2055.94040825	Eh
<S^2>	1.693	(expected value: 0.75)

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