Resmethrin_RR_CONF361_gas

Title:	Resmethrin_RR_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405432
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_CONF361_gas
O	1.531652	-1.601135	0.242960
O	1.376677	-1.113346	-1.934843
O	-2.750748	-1.857093	-0.641988
C	2.037417	1.765703	-0.874456
C	3.242210	1.165268	-1.518831
C	2.509118	0.382658	-0.452776
C	2.232764	2.849820	0.159162
C	0.773603	1.935694	-1.681583
C	4.602830	1.705363	-1.264149
C	1.751682	-0.830063	-0.825102
C	5.699204	0.994550	-0.996711
C	7.019606	1.664803	-0.761650
C	5.723086	-0.501154	-0.914282
C	0.729225	-2.768472	0.040884
C	-0.723043	-2.443405	0.036537
C	-1.595678	-2.371648	1.168164
C	-1.489699	-2.115664	-1.030842
C	-2.812168	-2.012751	0.697201
C	-4.112001	-1.729447	1.361623
C	-4.402046	-0.249427	1.442411
C	-5.008805	0.415227	0.382653
C	-4.031404	0.480771	2.565958
C	-5.239575	1.781171	0.444963
C	-4.262487	1.846233	2.633090
C	-4.867819	2.501033	1.570951
H	3.070908	0.792914	-2.526564
H	2.976217	0.339544	0.524652
H	1.385266	2.879550	0.845956
H	2.304705	3.829317	-0.318841
H	3.137151	2.702718	0.749644
H	-0.110513	1.866636	-1.044679
H	0.673677	1.198160	-2.473872
H	0.768263	2.924067	-2.146003
H	4.700903	2.786018	-1.327801
H	7.763204	1.337706	-1.492565
H	6.945421	2.749881	-0.821319
H	7.418659	1.408700	0.223008
H	6.456674	-0.908153	-1.614617
H	6.029451	-0.833218	0.080998
H	4.762740	-0.956846	-1.141846
H	0.970577	-3.420152	0.879752
H	1.022106	-3.278034	-0.877766
H	-1.340424	-2.561638	2.198604
H	-1.270761	-2.023284	-2.081504
H	-4.078623	-2.158354	2.364489
H	-4.920484	-2.241780	0.832642
H	-5.301952	-0.139022	-0.500805
H	-3.554737	-0.023992	3.398247
H	-5.712889	2.284531	-0.387982
H	-3.970942	2.398536	3.517129
H	-5.050884	3.566256	1.621376

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	1.335560
O1	C14	1.430874
O2	C10	1.205157
O3	C18	1.349603
O3	C17	1.344735
C4	C8	1.509164
C4	C5	1.492403
C4	C7	1.510575
C4	C6	1.520898
C5	C9	1.485884
C5	H26	1.087896
C5	C6	1.512077
C6	C10	1.477507
C6	H27	1.084161
C7	H29	1.092281
C7	H28	1.091248
C7	H30	1.090057
C8	H31	1.091823
C8	H33	1.092060
C8	H32	1.087043
C9	C11	1.333722
C9	H34	1.086961
C11	C12	1.499318
C11	C13	1.498164
C12	H37	1.092879
C12	H36	1.089247
C12	H35	1.092780
C13	H40	1.087063
C13	H38	1.092826
C13	H39	1.093027
C14	C15	1.488210
C14	H41	1.089329
C14	H42	1.090573
C15	C17	1.354427
C15	C16	1.430811
C16	H43	1.078451
C16	C18	1.352945
C17	H44	1.077199
C18	C19	1.487039
C19	H46	1.093595
C19	H45	1.091245
C19	C20	1.510335
C20	C21	1.390327
C20	C22	1.390296
C21	H47	1.083340
C21	C23	1.386701
C22	H48	1.083837
C22	C24	1.386504
C23	C25	1.387174
C23	H49	1.082218
C24	C25	1.386841
C24	H50	1.082387
C25	H51	1.082015

Total SCF energy

	Value	Units
Total Energy	-1079.73194701	Eh
Nuclear Repulsion	2099.66494615	Eh
Electronic Energy	-3179.39689316	Eh
One Electron Energy	-5637.81904726	Eh
Two Electron Energy	2458.42215410	Eh
Potential Energy	-2154.64204923	Eh
Kinetic Energy	1074.91010222	Eh
Virial Ratio	2.00448581
Dispersion correction	-0.023096811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.44769	-23.25250	0.19519
y	13.90568	-13.81220	0.09348
z	-0.54695	1.27917	0.73223
μ [Debye]			1.94076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73194701	Eh
Final Single Point Energy	-1079.75504382
Nuclear Repulsion	2099.66494615	Eh
Dispersion correction	-0.023096811	Eh

Report data

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