/Rsb3/Rsb3-sp Rsb3_sp

Title:	/Rsb3/Rsb3-sp Rsb3_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5904
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C24H25
Calculation type:	Single point
Method:	DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

49
/Rsb3/Rsb3-sp Rsb3_sp
C	0.790090	2.605220	2.649750
C	0.890650	1.739900	1.395210
C	-0.217680	2.045930	0.409250
C	0.070170	2.589580	-0.846850
C	-0.942510	2.832650	-1.775960
C	-2.266710	2.532720	-1.461450
C	-2.569520	1.995510	-0.209590
C	-1.555100	1.757740	0.714450
C	0.907590	0.250190	1.753160
C	1.043020	-0.668000	0.538000
C	2.404730	-0.581810	-0.107370
C	2.529260	-0.197450	-1.447530
C	3.779520	-0.120110	-2.061440
C	4.931980	-0.430110	-1.341230
C	4.822850	-0.817810	-0.004930
C	3.571710	-0.891640	0.603970
C	0.655930	-2.129570	0.869000
C	-0.755790	-2.253290	1.332860
C	-1.889560	-2.018860	0.514030
C	-1.796350	-1.806390	-0.889580
C	-2.925710	-1.539400	-1.649070
C	-4.189640	-1.478220	-1.051840
C	-4.310270	-1.700880	0.325840
C	-3.188030	-1.969410	1.093170
H	-0.145230	2.404850	3.196950
H	0.808250	3.676290	2.397760
H	1.628610	2.399900	3.333900
H	1.844550	1.979270	0.894180
H	1.109590	2.814560	-1.103440
H	-0.693000	3.254900	-2.753030
H	-3.061490	2.714100	-2.189390
H	-3.603210	1.748730	0.045560
H	-1.810120	1.323710	1.685100
H	-0.027050	0.002600	2.285240
H	1.723940	0.055980	2.470220
H	0.314940	-0.317580	-0.209640
H	1.627130	0.050610	-2.014270
H	3.852620	0.185710	-3.108410
H	5.913310	-0.369850	-1.818520
H	5.720740	-1.064170	0.567940
H	3.504010	-1.195640	1.652570
H	1.339300	-2.526560	1.636530
H	0.822500	-2.735940	-0.039370
H	-0.943990	-2.443570	2.393970
H	-0.822580	-1.858290	-1.380790
H	-2.824220	-1.374870	-2.724950
H	-5.074650	-1.263580	-1.655360
H	-5.294520	-1.662290	0.800060
H	-3.288520	-2.137120	2.169320

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	1.527338
C1	H26	1.100463
C1	H27	1.101514
C1	H25	1.101998
C2	C9	1.532205
C2	H28	1.103746
C2	C3	1.514651
C3	C4	1.398642
C3	C8	1.401746
C4	H29	1.094006
C4	C5	1.395654
C5	C6	1.393693
C5	H30	1.093259
C6	H31	1.092918
C6	C7	1.395508
C7	H32	1.092940
C7	C8	1.392635
C8	H33	1.093425
C9	H35	1.103775
C9	C10	1.529061
C9	H34	1.103613
C10	C17	1.547768
C10	C11	1.509366
C10	H36	1.100845
C11	C12	1.399739
C11	C16	1.401371
C12	C13	1.394997
C12	H37	1.093877
C13	H38	1.093168
C13	C14	1.393903
C14	C15	1.395678
C14	H39	1.092907
C15	C16	1.393399
C15	H40	1.093197
C16	H41	1.093874
C17	H42	1.101680
C17	H43	1.104792
C17	C18	1.491116
C18	C19	1.418053
C18	H44	1.094340
C19	C24	1.422629
C19	C20	1.422657
C20	H45	1.091883
C20	C21	1.386926
C21	H46	1.093109
C21	C22	1.399266
C22	H47	1.092497
C22	C23	1.400761
C23	C24	1.385758
C23	H48	1.093216
C24	H49	1.093766

Solvation input


CPCM Dielectric	-0.00782631038024Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-923.71140204945141	Eh
Nuclear Repulsion	1979.43748311082118	Eh
Electronic Energy	-2903.14105884989249	Eh
One Electron Energy	-5186.76250033913948	Eh
Two Electron Energy	2283.62144148924699	Eh
Potential Energy	-1846.63599069517477	Eh
Kinetic Energy	922.92458864572336	Eh
Virial Ratio	2.00085252187818

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	-923.71140205	Eh
CPCM Dielectric	-0.00782631	Eh
Nuclear Repulsion	1979.43748311	Eh
<S^2>	2.176	(expected value: 0.75)

Report data

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