/TSdp-Rp-3-2/TSdp-Rp-3-2-sp TSdp_Rp_3_2_sp

Title:	/TSdp-Rp-3-2/TSdp-Rp-3-2-sp TSdp_Rp_3_2_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5878
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
/TSdp-Rp-3-2/TSdp-Rp-3-2-sp TSdp_Rp_3_2_sp
C	1.636040	1.344270	-0.992920
C	0.160240	0.953780	-0.748510
C	-0.519720	0.737640	-2.082810
C	-0.990110	1.806170	-2.855740
C	-1.589360	1.585420	-4.094400
C	-1.727120	0.287470	-4.587380
C	-1.249740	-0.784700	-3.834640
C	-0.648970	-0.557330	-2.596720
C	-0.544380	1.928170	0.138690
C	-2.635740	1.085350	0.591200
C	-2.176970	-0.238520	1.058600
C	-1.602140	-0.358670	2.333140
C	-1.134080	-1.582820	2.801330
C	-1.229780	-2.721110	2.001340
C	-1.808470	-2.620440	0.736060
C	-2.279080	-1.394910	0.270910
C	-3.390090	1.295470	-0.531540
H	0.174030	-0.019960	-0.230210
H	-0.894240	2.829540	-2.484040
H	-1.954560	2.433950	-4.678970
H	-2.201850	0.113420	-5.556300
H	-1.346710	-1.806090	-4.212210
H	-0.280330	-1.401440	-2.007200
H	-0.223950	1.967130	1.184160
H	-0.856000	2.890240	-0.279820
H	-2.655420	1.858600	1.365480
H	-1.513690	0.531490	2.962830
H	-0.683050	-1.646960	3.794000
H	-0.856060	-3.682130	2.363080
H	-1.895670	-3.506980	0.102320
H	-2.727880	-1.337820	-0.722220
H	-3.804710	2.283900	-0.742080
H	-3.534600	0.527870	-1.294940
H	1.668250	2.289880	-1.561130
H	2.084850	0.582870	-1.654800
H	2.747110	-3.104210	1.150870
H	2.736010	-1.165870	-0.380570
C	2.621730	-2.096580	1.555630
C	2.612350	-1.002080	0.693510
H	4.390880	0.997160	-0.683220
C	2.470370	-1.909910	2.929740
H	2.476570	-2.768380	3.606080
C	3.939520	1.827740	-0.116860
C	2.447460	0.300570	1.183300
C	2.494120	1.502560	0.264420
H	3.986790	2.731280	-0.745390
C	2.303490	-0.620610	3.431170
H	4.557440	1.998330	0.777590
C	2.289460	0.470890	2.563110
H	2.100930	2.359220	0.837490
H	2.179110	-0.461610	4.505590
H	2.155480	1.480800	2.962680

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	H35	1.104195
C1	H34	1.103666
C1	C2	1.546029
C1	C45	1.530445
C2	C9	1.494339
C2	C3	1.513082
C2	H18	1.103175
C3	C4	1.400159
C3	C8	1.399198
C4	C5	1.393596
C4	H19	1.092995
C5	H20	1.093205
C5	C6	1.395235
C6	H21	1.092917
C6	C7	1.394295
C7	H22	1.093252
C7	C8	1.394657
C8	H23	1.093595
C9	H24	1.094167
C9	H25	1.094457
C10	H26	1.094446
C10	C17	1.368846
C10	C11	1.477012
C11	C12	1.403324
C11	C16	1.402897
C12	C13	1.391699
C12	H27	1.093946
C13	H28	1.092216
C13	C14	1.394578
C14	C15	1.394973
C14	H29	1.092741
C15	C16	1.392753
C15	H30	1.093244
C16	H31	1.091324
C17	H32	1.092351
C17	H33	1.092187
H36	C38	1.093101
H37	C39	1.093511
C38	C41	1.394967
C38	C39	1.393294
C39	C44	1.401421
H40	C43	1.101977
C41	C47	1.393404
C41	H42	1.092907
C43	H48	1.100439
C43	C45	1.529803
C43	H46	1.101666
C44	C49	1.399231
C44	C45	1.513703
C45	H50	1.103120
C47	C49	1.394667
C47	H51	1.093220
C49	H52	1.094315

Solvation input


CPCM Dielectric	-0.00831002074923Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-962.68462265579683	Eh
Nuclear Repulsion	2155.41428114630662	Eh
Electronic Energy	-3118.09059378135407	Eh
One Electron Energy	-5590.66569420363521	Eh
Two Electron Energy	2472.57510042228114	Eh
Potential Energy	-1924.61677555228221	Eh
Kinetic Energy	961.93215289648538	Eh
Virial Ratio	2.00078224826673

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	-962.68462266	Eh
CPCM Dielectric	-0.00831002	Eh
Nuclear Repulsion	2155.41428115	Eh
<S^2>	2.501	(expected value: 0.75)

Report data

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