Resmethrin_RR_CONF390_gas

Title:	Resmethrin_RR_CONF390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445532
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF390_gas
O	1.086906	-1.300403	-1.566277
O	0.949258	0.928476	-1.413022
O	-2.507481	-2.144406	0.927090
C	3.544537	0.486315	0.303529
C	3.883879	1.062610	-1.039420
C	3.019255	-0.175775	-0.957249
C	4.593396	-0.283860	1.069203
C	2.613951	1.261458	1.204923
C	5.232751	0.974715	-1.629533
C	1.590713	-0.088189	-1.330981
C	5.936926	1.974450	-2.165370
C	7.300242	1.730026	-2.741483
C	5.473880	3.397443	-2.248493
C	-0.304550	-1.390602	-1.892164
C	-1.168522	-1.403297	-0.681317
C	-1.512606	-0.313307	0.181995
C	-1.805439	-2.481862	-0.168066
C	-2.323274	-0.823215	1.137444
C	-3.034225	-0.209786	2.289381
C	-4.530482	-0.172158	2.090550
C	-5.341265	-1.187798	2.582078
C	-5.118479	0.869608	1.381344
C	-6.712565	-1.162199	2.373437
C	-6.488246	0.900336	1.172877
C	-7.290428	-0.117102	1.669172
H	3.322603	1.957700	-1.283627
H	3.491181	-1.119941	-1.207173
H	5.246467	0.400319	1.613721
H	5.224701	-0.897933	0.428742
H	4.122421	-0.946707	1.797028
H	2.037518	0.587250	1.841694
H	1.912300	1.883505	0.655176
H	3.196542	1.913996	1.857760
H	5.690063	-0.010517	-1.629499
H	7.604640	0.688054	-2.650522
H	7.332666	1.996961	-3.800842
H	8.054460	2.344442	-2.243323
H	6.162345	4.054738	-1.711450
H	5.463996	3.740717	-3.285872
H	4.480417	3.560574	-1.837628
H	-0.404122	-2.330999	-2.433715
H	-0.587473	-0.580709	-2.566399
H	-1.193332	0.710949	0.089012
H	-1.847871	-3.515401	-0.472961
H	-2.647449	0.802718	2.417607
H	-2.794614	-0.750984	3.209338
H	-4.897062	-2.007892	3.133191
H	-4.496865	1.664535	0.985873
H	-7.330627	-1.960569	2.763084
H	-6.930616	1.721184	0.623589
H	-8.360183	-0.094151	1.508392

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	C10	1.333660
O1	C14	1.431953
O2	C10	1.204908
O3	C18	1.350454
O3	C17	1.343915
C4	C5	1.500260
C4	C7	1.509812
C4	C6	1.517842
C4	C8	1.509751
C5	H26	1.084368
C5	C9	1.474929
C5	C6	1.512589
C6	C10	1.479216
C6	H27	1.084724
C7	H28	1.091376
C7	H29	1.088955
C7	H30	1.091290
C8	H33	1.091519
C8	H32	1.086958
C8	H31	1.091929
C9	H34	1.086194
C9	C11	1.335086
C11	C12	1.500093
C11	C13	1.498743
C12	H37	1.092939
C12	H36	1.092953
C12	H35	1.089329
C13	H40	1.087378
C13	H39	1.092744
C13	H38	1.092903
C14	H42	1.091130
C14	C15	1.487535
C14	H41	1.089742
C15	C17	1.353659
C15	C16	1.432403
C16	H43	1.076885
C16	C18	1.352801
C17	H44	1.078408
C18	C19	1.486171
C19	C20	1.509879
C19	H45	1.091422
C19	H46	1.093906
C20	C22	1.390680
C20	C21	1.389422
C21	H47	1.083326
C21	C23	1.387318
C22	H48	1.083840
C22	C24	1.385880
C23	H49	1.082229
C23	C25	1.386414
C24	H50	1.082220
C24	C25	1.387438
C25	H51	1.082013

Total SCF energy

	Value	Units
Total Energy	-1079.73357965	Eh
Nuclear Repulsion	2040.43944928	Eh
Electronic Energy	-3120.17302893	Eh
One Electron Energy	-5519.22098737	Eh
Two Electron Energy	2399.04795845	Eh
Potential Energy	-2154.64373207	Eh
Kinetic Energy	1074.91015242	Eh
Virial Ratio	2.00448728
Dispersion correction	-0.022015208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.21868	-29.82170	0.39698
y	12.35259	-12.58251	-0.22992
z	-1.81893	1.94034	0.12140
μ [Debye]			1.20620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73357965	Eh
Final Single Point Energy	-1079.75559486
Nuclear Repulsion	2040.43944928	Eh
Dispersion correction	-0.022015208	Eh

Report data

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