Resmethrin_RR_CONF452_gas

Title:	Resmethrin_RR_CONF452_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445523
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_CONF452_gas
O	0.905073	-1.396933	-1.147105
O	2.270765	-1.621849	0.610832
O	-1.726677	-1.730835	2.376887
C	4.131731	0.201519	-1.146489
C	3.477343	1.013197	-0.071768
C	2.623833	0.146789	-0.962408
C	4.608686	0.904923	-2.394136
C	4.999207	-0.969228	-0.753079
C	3.350597	2.492383	-0.144889
C	1.945632	-1.038305	-0.391372
C	4.340093	3.353150	0.096320
C	4.123586	4.834386	0.033025
C	5.728855	2.925560	0.459790
C	0.116315	-2.499246	-0.687556
C	-0.836868	-2.097191	0.380645
C	-2.119791	-1.483921	0.214671
C	-0.659070	-2.212433	1.717283
C	-2.613220	-1.285905	1.459389
C	-3.880895	-0.697134	1.973514
C	-4.798888	-0.301205	0.850104
C	-4.718513	0.964654	0.280562
C	-5.722525	-1.206438	0.339230
C	-5.546362	1.321709	-0.773570
C	-6.552597	-0.853858	-0.714018
C	-6.466656	0.412456	-1.273441
H	3.602629	0.608946	0.929939
H	2.055175	0.656158	-1.733288
H	4.673256	0.204336	-3.228086
H	5.602708	1.328497	-2.238055
H	3.952542	1.721714	-2.690623
H	4.689708	-1.428925	0.181522
H	6.032612	-0.635968	-0.636953
H	4.991065	-1.739164	-1.526747
H	2.369847	2.888816	-0.392282
H	4.343231	5.304113	0.995059
H	4.790106	5.298327	-0.698371
H	3.099283	5.088189	-0.236657
H	5.851110	1.844246	0.466893
H	6.459324	3.343058	-0.237838
H	6.000782	3.298926	1.450521
H	0.759989	-3.312908	-0.350595
H	-0.421935	-2.839556	-1.571614
H	-2.607846	-1.229730	-0.712322
H	0.157356	-2.590376	2.310149
H	-3.657601	0.173680	2.598336
H	-4.381976	-1.415822	2.629449
H	-3.999747	1.678179	0.665758
H	-5.792003	-2.197775	0.771019
H	-5.474015	2.312191	-1.203482
H	-7.269247	-1.568588	-1.096953
H	-7.115784	0.690279	-2.093278

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	1.335107
O1	C14	1.431230
O2	C10	1.204428
O3	C18	1.351193
O3	C17	1.344172
C4	C8	1.509283
C4	C7	1.509598
C4	C6	1.520078
C4	C5	1.497354
C5	H26	1.087443
C5	C6	1.507442
C5	C9	1.486406
C6	C10	1.480029
C6	H27	1.084935
C7	H29	1.091722
C7	H28	1.091084
C7	H30	1.088842
C8	H32	1.092004
C8	H31	1.086550
C8	H33	1.091526
C9	H34	1.086385
C9	C11	1.333493
C11	C12	1.498313
C11	C13	1.497866
C12	H35	1.092885
C12	H36	1.092900
C12	H37	1.089193
C13	H40	1.093112
C13	H38	1.088226
C13	H39	1.092966
C14	C15	1.487030
C14	H41	1.090828
C14	H42	1.089533
C15	C17	1.353327
C15	C16	1.431621
C16	C18	1.353516
C16	H43	1.078020
C17	H44	1.077443
C18	C19	1.489287
C19	H45	1.094797
C19	C20	1.503835
C19	H46	1.094461
C20	C21	1.390409
C20	C22	1.390519
C21	H47	1.083567
C21	C23	1.387089
C22	C24	1.386601
C22	H48	1.083521
C23	H49	1.082180
C23	C25	1.386922
C24	C25	1.387044
C24	H50	1.082158
C25	H51	1.081982

Total SCF energy

	Value	Units
Total Energy	-1079.73291631	Eh
Nuclear Repulsion	2052.84765936	Eh
Electronic Energy	-3132.58057568	Eh
One Electron Energy	-5544.10559775	Eh
Two Electron Energy	2411.52502207	Eh
Potential Energy	-2154.64561424	Eh
Kinetic Energy	1074.91269793	Eh
Virial Ratio	2.00448429
Dispersion correction	-0.022823177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.06949	-27.18898	-0.11949
y	17.13962	-16.68301	0.45662
z	-7.41004	6.85900	-0.55105
μ [Debye]			1.84421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73291631	Eh
Final Single Point Energy	-1079.75573949
Nuclear Repulsion	2052.84765936	Eh
Dispersion correction	-0.022823177	Eh

Report data

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