exo_THC_137

Title:	exo_THC_137
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280573
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

53
exo_THC_137
O	-0.653968	1.822676	-0.808336
O	-0.159551	-1.518418	2.539442
C	-2.515245	0.332145	-0.592531
C	-1.875687	-0.411748	0.583618
C	-2.085566	1.799584	-0.651539
C	-4.032398	0.106143	-0.602418
C	-1.987810	-1.925924	0.293449
C	-0.454396	0.046810	0.804814
C	-4.398532	-1.311490	-0.118288
C	-3.276944	-2.263949	-0.416794
C	0.082652	1.104057	0.073951
C	-2.448762	2.602891	0.595012
C	-2.610528	2.485170	-1.901607
C	0.386528	-0.550879	1.747860
C	1.417209	1.484532	0.204056
C	2.245151	0.838681	1.101254
C	-3.395483	-3.285371	-1.254345
C	1.711319	-0.176307	1.891715
C	3.702496	1.203928	1.221694
C	4.639915	0.143164	0.634117
C	4.445561	-0.088672	-0.858729
C	5.393671	-1.135335	-1.431239
C	5.193390	-1.363817	-2.923693
H	-2.105627	-0.117422	-1.504901
H	-2.451063	-0.196469	1.491993
H	-4.409589	0.249028	-1.616011
H	-4.533690	0.843374	0.028852
H	-1.934055	-2.480277	1.230326
H	-1.135634	-2.244640	-0.310857
H	-5.329651	-1.645419	-0.575439
H	-4.564018	-1.294675	0.963193
H	-2.015351	2.169767	1.496052
H	-3.529185	2.654970	0.726568
H	-2.069655	3.619613	0.493049
H	-2.166165	3.475999	-1.994328
H	-3.693671	2.596208	-1.857625
H	-2.352683	1.908621	-2.790430
H	1.779943	2.301129	-0.406663
H	-2.555778	-3.931997	-1.480904
H	-4.338929	-3.513535	-1.735636
H	2.331142	-0.673945	2.631511
H	3.876403	2.157977	0.718457
H	3.951296	1.355189	2.275144
H	0.510912	-1.846703	3.138225
H	4.494166	-0.801715	1.167583
H	5.674170	0.445636	0.824259
H	3.412117	-0.393847	-1.048863
H	4.583373	0.858151	-1.393355
H	5.252395	-2.078515	-0.894167
H	6.428000	-0.831311	-1.241700
H	5.360171	-0.443553	-3.487526
H	5.879127	-2.118817	-3.310389
H	4.175796	-1.698325	-3.135692

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	1.440344
O1	C11	1.355527
O2	C14	1.364161
O2	H44	0.956992
C3	C6	1.533926
C3	C4	1.531580
C3	C5	1.530191
C3	H24	1.096502
C4	C7	1.545800
C4	C8	1.509726
C4	H25	1.096607
C5	C12	1.526795
C5	C13	1.519304
C6	C9	1.542115
C6	H27	1.092385
C6	H26	1.090899
C7	C10	1.510156
C7	H29	1.092231
C7	H28	1.089924
C8	C14	1.397756
C8	C11	1.392965
C9	C10	1.501414
C9	H31	1.094198
C9	H30	1.089715
C10	C17	1.326215
C11	C15	1.393819
C12	H34	1.089882
C12	H33	1.089648
C12	H32	1.089640
C13	H37	1.090367
C13	H35	1.089861
C13	H36	1.089708
C14	C18	1.384222
C15	C16	1.381150
C15	H38	1.082305
C16	C19	1.507238
C16	C18	1.392841
C17	H39	1.083771
C17	H40	1.083416
C18	H41	1.085874
C19	C20	1.532717
C19	H43	1.092949
C19	H42	1.092566
C20	C21	1.523191
C20	H45	1.094817
C20	H46	1.094224
C21	C22	1.523871
C21	H48	1.096034
C21	H47	1.094207
C22	C23	1.523068
C22	H50	1.094620
C22	H49	1.094529
C23	H51	1.092067
C23	H53	1.091942
C23	H52	1.090777

Total SCF energy

	Value	Units
Total Energy	-968.84802527	Eh
Nuclear Repulsion	2034.11887797	Eh
Electronic Energy	-3002.96690324	Eh
One Electron Energy	-5356.20548618	Eh
Two Electron Energy	2353.23858294	Eh
Potential Energy	-1933.17914765	Eh
Kinetic Energy	964.33112238	Eh
Virial Ratio	2.00468398
Dispersion correction	-0.027113273	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23458	-8.25137	-0.01679
y	-1.45795	1.48351	0.02556
z	-10.56902	11.07243	0.50341
μ [Debye]			1.28193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.84802527	Eh
Final Single Point Energy	-968.87750231
Nuclear Repulsion	2034.11887797	Eh
Zero point vibrational energy	0.47306473	Eh
Dispersion correction	-0.027113273	Eh


Total enthalpy	-968.38053135	Eh
Final Gibbs free energy	-968.45303536	Eh

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