exo_THC_17

Title:	exo_THC_17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280563
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
exo_THC_17
O	-0.796922	2.116545	-0.493641
O	0.218399	-1.956673	1.756956
C	-2.530179	0.475437	-0.595819
C	-1.764472	-0.498967	0.308397
C	-2.205781	1.932710	-0.257328
C	-4.012846	0.113746	-0.616209
C	-1.890614	-1.907546	-0.302911
C	-0.342735	-0.027398	0.514663
C	-4.207642	-1.309552	-1.148071
C	-3.340839	-2.295559	-0.414436
C	0.062906	1.234071	0.071553
C	-2.521010	2.314615	1.185830
C	-2.866110	2.904605	-1.221590
C	0.618140	-0.780256	1.193566
C	1.378800	1.669517	0.189131
C	2.330056	0.871689	0.799336
C	-3.822513	-3.405774	0.129083
C	1.931968	-0.353218	1.320551
C	3.766148	1.321536	0.885201
C	4.482785	1.296880	-0.472094
C	4.503923	-0.065284	-1.161259
C	5.284922	-1.141922	-0.415332
C	5.312335	-2.467995	-1.164196
H	-2.144543	0.338467	-1.614750
H	-2.262038	-0.533863	1.285755
H	-4.573161	0.810328	-1.241580
H	-4.426235	0.183541	0.394456
H	-1.352667	-2.640465	0.289911
H	-1.434058	-1.889709	-1.299359
H	-3.931549	-1.320879	-2.208858
H	-5.256213	-1.603991	-1.088065
H	-2.266002	3.361076	1.352778
H	-1.955934	1.712056	1.896154
H	-3.583123	2.183040	1.394631
H	-2.692556	2.601216	-2.254649
H	-2.442277	3.898684	-1.081221
H	-3.939691	2.963337	-1.047417
H	1.627368	2.652941	-0.189557
H	-3.180337	-4.096706	0.661976
H	-4.872893	-3.662370	0.055271
H	2.647650	-0.980559	1.842743
H	3.801818	2.340091	1.278636
H	4.300615	0.696331	1.603179
H	0.965277	-2.357160	2.201484
H	5.508644	1.650938	-0.330919
H	3.996899	2.018157	-1.134249
H	3.476113	-0.408161	-1.317316
H	4.937723	0.055580	-2.158557
H	4.848121	-1.299585	0.574552
H	6.308285	-0.793012	-0.243079
H	5.774795	-2.355138	-2.147023
H	5.873694	-3.227635	-0.618498
H	4.300472	-2.848341	-1.319640

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C5	1.440320
O1	C11	1.355547
O2	C14	1.364243
O2	H44	0.956986
C3	C4	1.534072
C3	C5	1.530835
C3	C6	1.526282
C3	H24	1.098042
C4	C7	1.540683
C4	C8	1.512038
C4	H25	1.097278
C5	C12	1.525754
C5	C13	1.520005
C6	C9	1.531862
C6	H27	1.094169
C6	H26	1.090994
C7	C10	1.505372
C7	H29	1.096207
C7	H28	1.085355
C8	C11	1.397210
C8	C14	1.396777
C9	C10	1.503921
C9	H30	1.096186
C9	H31	1.090778
C10	C17	1.326650
C11	C15	1.391048
C12	H34	1.090410
C12	H32	1.089946
C12	H33	1.089472
C13	H35	1.090586
C13	H36	1.089739
C13	H37	1.089202
C14	C18	1.387311
C15	C16	1.383390
C15	H38	1.082734
C16	C19	1.507347
C16	C18	1.389437
C17	H40	1.083784
C17	H39	1.083398
C18	H41	1.085561
C19	C20	1.535066
C19	H42	1.092482
C19	H43	1.091801
C20	C21	1.526724
C20	H45	1.094383
C20	H46	1.093058
C21	C22	1.524964
C21	H47	1.094674
C21	H48	1.094255
C22	C23	1.523161
C22	H50	1.094843
C22	H49	1.093400
C23	H53	1.092105
C23	H51	1.092042
C23	H52	1.090854

Total SCF energy

	Value	Units
Total Energy	-962.77844337	Eh
Nuclear Repulsion	2032.48655322	Eh
Electronic Energy	-2995.26499658	Eh
One Electron Energy	-5350.17934547	Eh
Two Electron Energy	2354.91434888	Eh
Potential Energy	-1924.90901388	Eh
Kinetic Energy	962.13057052	Eh
Virial Ratio	2.00067337
DLPNO-CCSD(T) CCSD Energy	-966.88179537	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.05937401
T1 diagnostic	0.009816879

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.46961	-7.34418	0.12543
y	-2.26268	2.28819	0.02551
z	-6.01097	6.26060	0.24963
μ [Debye]			0.71307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.77844337	Eh
Final Single Point Energy	-967.05937401
Nuclear Repulsion	2032.48655322	Eh
DLPNO-CCSD(T) CCSD Energy	-966.88179537	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.05937401

Report data

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