Cyphenothrin_RR_CONF129_gas

Title:	Cyphenothrin_RR_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458359
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF129_gas
O	-0.905993	1.750398	0.243053
O	-1.428025	2.384211	-1.834532
O	-1.045757	-3.383342	-0.477502
N	-2.626894	1.149230	2.998958
C	1.441052	3.758088	-0.199166
C	1.883544	2.337795	-0.087791
C	0.798731	2.701851	-1.084526
C	0.674019	4.373226	0.946933
C	2.314461	4.755761	-0.921784
C	3.209349	1.868207	-0.563315
C	-0.609591	2.280504	-0.964726
C	3.509734	0.596885	-0.832633
C	2.519618	-0.520530	-0.718891
C	4.888499	0.191523	-1.255556
C	-2.241456	1.311554	0.418521
C	-2.504308	-0.028013	-0.227853
C	-2.440102	1.224083	1.868154
C	-1.608104	-1.071149	-0.023548
C	-3.643117	-0.210726	-0.991589
C	-1.872853	-2.312666	-0.582949
C	-3.897271	-1.457888	-1.544562
C	-3.024121	-2.508554	-1.340424
C	-0.081806	-3.454373	0.488353
C	1.196646	-3.805120	0.083132
C	-0.368606	-3.258343	1.833577
C	2.196386	-3.960348	1.031708
C	0.643321	-3.402202	2.769777
C	1.926963	-3.752548	2.375679
H	1.516942	1.829554	0.798976
H	1.101141	2.748050	-2.124410
H	-0.026381	5.130533	0.589520
H	0.115513	3.645373	1.530950
H	1.369320	4.867339	1.627727
H	1.715656	5.593141	-1.283162
H	3.075983	5.159020	-0.251163
H	2.824086	4.322906	-1.782140
H	3.991630	2.614707	-0.661264
H	2.515316	-1.130128	-1.625557
H	2.779139	-1.192444	0.102927
H	1.501488	-0.174060	-0.552252
H	5.316014	-0.530639	-0.555368
H	4.872011	-0.295493	-2.233723
H	5.567008	1.041777	-1.314627
H	-2.947907	2.049903	0.024889
H	-0.715752	-0.910934	0.568343
H	-4.323869	0.612494	-1.163048
H	-4.784141	-1.611009	-2.144245
H	-3.216406	-3.482902	-1.769497
H	1.398747	-3.960406	-0.968462
H	-1.370568	-2.998507	2.150761
H	3.192251	-4.239744	0.713787
H	0.420627	-3.245787	3.816736
H	2.709655	-3.868463	3.112921

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	C15	1.416628
O1	C11	1.351886
O2	C11	1.198813
O3	C20	1.357039
O3	C23	1.366427
N4	C17	1.148570
C5	C7	1.520551
C5	C6	1.491789
C5	C9	1.510090
C5	C8	1.510059
C6	C7	1.517510
C6	C10	1.484720
C6	H29	1.085846
C7	H30	1.083949
C7	C11	1.474875
C8	H31	1.091704
C8	H32	1.087555
C8	H33	1.091362
C9	H36	1.089630
C9	H34	1.091039
C9	H35	1.091909
C10	C12	1.333800
C10	H37	1.085735
C12	C13	1.497292
C12	C14	1.498057
C13	H40	1.088301
C13	H38	1.092553
C13	H39	1.092797
C14	H42	1.092825
C14	H41	1.092955
C14	H43	1.089402
C15	C17	1.465792
C15	H44	1.095070
C15	C16	1.510407
C16	C19	1.383316
C16	C18	1.390343
C18	H45	1.082726
C18	C20	1.387222
C19	H46	1.081902
C19	C21	1.387727
C20	C22	1.391962
C21	C22	1.381290
C21	H47	1.081482
C22	H48	1.081865
C23	C25	1.389356
C23	C24	1.386242
C24	C26	1.386857
C24	H49	1.082039
C25	H50	1.082612
C25	C27	1.386060
C26	C28	1.386372
C26	H51	1.082073
C27	H52	1.081749
C27	C28	1.387729
C28	H53	1.081466

Total SCF energy

	Value	Units
Total Energy	-1210.07922584	Eh
Nuclear Repulsion	2574.96290965	Eh
Electronic Energy	-3785.04213549	Eh
One Electron Energy	-6760.76208969	Eh
Two Electron Energy	2975.71995420	Eh
Potential Energy	-2414.85863272	Eh
Kinetic Energy	1204.77940688	Eh
Virial Ratio	2.00439900
Dispersion correction	-0.029059780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.95634	-25.92512	1.03122
y	12.00117	-12.17157	-0.17040
z	-3.89753	3.33939	-0.55814
μ [Debye]			3.01177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07922584	Eh
Final Single Point Energy	-1210.10828562
Nuclear Repulsion	2574.96290965	Eh
Dispersion correction	-0.029059780	Eh

Report data

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