Phenothrin_RS_CONF6_gas

Title:	Phenothrin_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406118
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF6_gas
O	-1.553644	2.132330	0.811014
O	-2.198993	1.186100	-1.103137
O	3.378501	1.091041	-0.130776
C	-3.548193	-0.979135	0.675167
C	-2.126045	-1.447099	0.606520
C	-2.437455	0.001574	0.978155
C	-4.356855	-1.420251	1.873210
C	-4.370714	-0.882248	-0.586057
C	-1.462475	-1.814958	-0.660995
C	-2.073883	1.127129	0.091283
C	-0.956286	-3.017349	-0.949989
C	-0.279311	-3.266145	-2.264826
C	-1.012657	-4.211262	-0.044580
C	-1.032781	3.234032	0.075686
C	0.224210	2.876117	-0.668917
C	1.215200	2.139846	-0.032107
C	0.410528	3.290300	-1.980254
C	2.372959	1.800710	-0.717974
C	1.585602	2.977217	-2.645552
C	2.567520	2.222035	-2.025739
C	3.083273	0.029420	0.674902
C	2.028856	-0.838185	0.414207
C	3.918488	-0.188071	1.762283
C	1.814449	-1.916694	1.257442
C	3.699544	-1.279981	2.587911
C	2.643930	-2.146067	2.344918
H	-1.799251	-2.020345	1.468158
H	-2.296359	0.230939	2.027848
H	-4.810973	-2.395837	1.690362
H	-5.161367	-0.713114	2.083187
H	-3.746109	-1.503732	2.773395
H	-5.170386	-0.149326	-0.466395
H	-4.835462	-1.849474	-0.784725
H	-3.795871	-0.603654	-1.462692
H	-1.389446	-1.045855	-1.420390
H	-0.754415	-4.089536	-2.804304
H	0.765951	-3.551453	-2.118691
H	-0.298484	-2.387578	-2.908308
H	-0.017778	-4.638953	0.104491
H	-1.619475	-5.000202	-0.496534
H	-1.438540	-4.000093	0.934201
H	-0.828168	3.994028	0.831067
H	-1.782237	3.635250	-0.610359
H	1.079556	1.816482	0.992839
H	-0.369130	3.844204	-2.487126
H	1.728472	3.300741	-3.667951
H	3.477171	1.952655	-2.545735
H	1.371205	-0.682681	-0.431626
H	4.735211	0.496078	1.951289
H	0.986568	-2.580593	1.048708
H	4.355251	-1.446424	3.432378
H	2.469955	-2.992432	2.995522

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	1.341302
O1	C14	1.423289
O2	C10	1.202401
O3	C21	1.365033
O3	C18	1.363652
C4	C6	1.512392
C4	C8	1.508845
C4	C5	1.498735
C4	C7	1.511233
C5	H27	1.085277
C5	C9	1.477241
C5	C6	1.527659
C6	C10	1.478378
C6	H28	1.083684
C7	H31	1.091015
C7	H29	1.091524
C7	H30	1.091500
C8	H34	1.084688
C8	H32	1.091315
C8	H33	1.091323
C9	H35	1.083297
C9	C11	1.336222
C11	C13	1.499457
C11	C12	1.499664
C12	H37	1.093311
C12	H38	1.089182
C12	H36	1.093038
C13	H41	1.088109
C13	H40	1.093123
C13	H39	1.093127
C14	H43	1.092391
C14	H42	1.090899
C14	C15	1.504182
C15	C16	1.389130
C15	C17	1.387756
C16	H44	1.083272
C16	C18	1.387744
C17	H45	1.082403
C17	C19	1.386161
C18	C20	1.387666
C19	H46	1.081841
C19	C20	1.385147
C20	H47	1.081862
C21	C23	1.388266
C21	C22	1.390142
C22	H48	1.082645
C22	C24	1.385712
C23	H49	1.082044
C23	C25	1.386314
C24	H50	1.081535
C24	C26	1.386815
C25	C26	1.386893
C25	H51	1.082026
C26	H52	1.081613

Total SCF energy

	Value	Units
Total Energy	-1117.84516375	Eh
Nuclear Repulsion	2358.02730354	Eh
Electronic Energy	-3475.87246729	Eh
One Electron Energy	-6204.85069087	Eh
Two Electron Energy	2728.97822358	Eh
Potential Energy	-2230.70176953	Eh
Kinetic Energy	1112.85660579	Eh
Virial Ratio	2.00448266
Dispersion correction	-0.028186927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.80102	17.41922	-0.38180
y	-21.17172	20.85236	-0.31936
z	-0.06329	0.56196	0.49867
μ [Debye]			1.79090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84516375	Eh
Final Single Point Energy	-1117.87335067
Nuclear Repulsion	2358.02730354	Eh
Dispersion correction	-0.028186927	Eh

Report data

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