Phenothrin_RR_CONF247_gas

Title:	Phenothrin_RR_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461558
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF247_gas
O	-0.309052	-1.641652	-1.753332
O	-0.942017	0.104941	-0.504783
O	3.907839	1.705016	0.648670
C	-2.185731	-2.348431	1.107125
C	-3.242851	-1.466377	0.528976
C	-2.135665	-1.966325	-0.364902
C	-2.511558	-3.795219	1.390821
C	-1.195373	-1.758510	2.081322
C	-4.639482	-1.938689	0.343670
C	-1.097546	-1.035121	-0.854630
C	-5.441676	-1.601121	-0.666629
C	-6.849850	-2.108010	-0.746986
C	-5.020488	-0.696958	-1.784553
C	0.854584	-0.930660	-2.162876
C	1.854419	-0.817318	-1.044766
C	2.409463	0.414569	-0.736518
C	2.217565	-1.942934	-0.312223
C	3.311477	0.528071	0.314308
C	3.125291	-1.822497	0.727128
C	3.670211	-0.590267	1.052339
C	3.240092	2.890417	0.546349
C	3.997078	4.000772	0.198408
C	1.884779	3.021956	0.826538
C	3.395370	5.247144	0.128617
C	1.295236	4.274106	0.741686
C	2.041554	5.390344	0.393560
H	-3.142150	-0.416519	0.794647
H	-2.383491	-2.768159	-1.051647
H	-1.603614	-4.400605	1.382107
H	-3.199500	-4.219642	0.659629
H	-2.968414	-3.902089	2.377093
H	-1.004190	-0.703078	1.901079
H	-0.238318	-2.282399	2.037327
H	-1.579574	-1.856015	3.098668
H	-5.038206	-2.585437	1.120437
H	-7.566126	-1.282798	-0.733529
H	-7.093023	-2.775773	0.078648
H	-7.019410	-2.650827	-1.680348
H	-5.078683	-1.213798	-2.746018
H	-4.007896	-0.317540	-1.667330
H	-5.691171	0.162851	-1.856020
H	0.594095	0.057551	-2.548507
H	1.258958	-1.518010	-2.988160
H	2.115735	1.289597	-1.302579
H	1.787011	-2.908282	-0.546061
H	3.407578	-2.695584	1.300633
H	4.369664	-0.488430	1.871483
H	5.051891	3.880481	-0.011042
H	1.286575	2.161648	1.098057
H	3.990250	6.109266	-0.142852
H	0.238918	4.372106	0.954042
H	1.572409	6.362751	0.331006

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	1.340622
O1	C14	1.423827
O2	C10	1.202632
O3	C21	1.364379
O3	C18	1.361119
C4	C8	1.509263
C4	C7	1.509915
C4	C6	1.521636
C4	C5	1.493244
C5	H27	1.087623
C5	C9	1.485932
C5	C6	1.508253
C6	H28	1.084423
C6	C10	1.478061
C7	H30	1.089973
C7	H31	1.092186
C7	H29	1.091298
C8	H33	1.091948
C8	H32	1.087647
C8	H34	1.091838
C9	H35	1.086568
C9	C11	1.333481
C11	C13	1.498220
C11	C12	1.498782
C12	H38	1.092962
C12	H37	1.089363
C12	H36	1.092798
C13	H40	1.087677
C13	H41	1.092792
C13	H39	1.093126
C14	H42	1.092303
C14	H43	1.090684
C14	C15	1.504223
C15	C17	1.391225
C15	C16	1.385870
C16	H44	1.082763
C16	C18	1.389513
C17	C19	1.385179
C17	H45	1.082568
C18	C20	1.387105
C19	H46	1.082070
C19	C20	1.386034
C20	H47	1.081944
C21	C23	1.390209
C21	C22	1.388157
C22	H48	1.082114
C22	C24	1.385773
C23	C25	1.386593
C23	H49	1.082451
C24	H50	1.082050
C24	C26	1.386910
C25	H51	1.081900
C25	C26	1.387144
C26	H52	1.081474

Total SCF energy

	Value	Units
Total Energy	-1117.84636073	Eh
Nuclear Repulsion	2245.40238260	Eh
Electronic Energy	-3363.24874334	Eh
One Electron Energy	-5979.66776774	Eh
Two Electron Energy	2616.41902440	Eh
Potential Energy	-2230.70150187	Eh
Kinetic Energy	1112.85514113	Eh
Virial Ratio	2.00448506
Dispersion correction	-0.025334271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.78870	29.32063	-0.46807
y	-13.64144	13.07402	-0.56742
z	1.84435	-2.09377	-0.24942
μ [Debye]			1.97422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84636073	Eh
Final Single Point Energy	-1117.87169501
Nuclear Repulsion	2245.4023826	Eh
Dispersion correction	-0.025334271	Eh

Report data

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