Cyphenothrin_RS_CONF26_gas

Title:	Cyphenothrin_RS_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458951
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF26_gas
O	-2.570497	3.197972	1.194578
O	-1.108241	-1.426149	-0.963720
O	-2.596282	-0.947067	0.634953
O	3.724410	-0.369466	1.007712
N	0.543829	-4.178138	-1.756578
C	-2.940049	1.722726	-0.746424
C	-3.913707	0.885614	-1.498959
C	-2.482520	0.397873	-1.345537
C	-3.002949	1.930230	0.735064
C	-1.805517	2.062166	1.568277
C	-5.060307	0.192783	-0.803813
C	-4.272347	1.345580	-2.893447
C	-2.113762	-0.700149	-0.438198
C	-1.879517	1.679642	3.022497
C	-0.425153	1.973169	0.969833
C	-0.577768	-2.459326	-0.139976
C	0.404250	-1.907718	0.865332
C	0.053509	-3.411185	-1.056695
C	1.621176	-1.396828	0.428949
C	0.064717	-1.869486	2.209649
C	2.500440	-0.846168	1.350950
C	0.957013	-1.325706	3.122455
C	2.168616	-0.808740	2.700653
C	3.915490	0.214656	-0.214767
C	3.071606	1.213679	-0.682640
C	5.019798	-0.181441	-0.952418
C	3.343271	1.813594	-1.901735
C	5.285134	0.434105	-2.166509
C	4.448413	1.429203	-2.647802
H	-2.558483	2.589944	-1.276121
H	-1.865362	0.460709	-2.233822
H	-3.905260	1.564438	1.222583
H	-5.906526	0.877841	-0.728092
H	-5.388098	-0.668431	-1.387973
H	-4.826202	-0.161624	0.195304
H	-5.104617	2.050385	-2.858808
H	-4.573289	0.503063	-3.517948
H	-3.438721	1.844862	-3.388539
H	-2.893526	1.770637	3.410496
H	-1.229151	2.315346	3.626174
H	-1.556043	0.646810	3.153281
H	-0.410595	2.226743	-0.089251
H	-0.024770	0.964866	1.086009
H	0.252824	2.655325	1.486859
H	-1.381964	-2.986052	0.383160
H	1.887995	-1.440354	-0.620620
H	-0.891573	-2.250692	2.540752
H	0.700407	-1.293305	4.172784
H	2.866819	-0.380126	3.407320
H	2.215823	1.527781	-0.098420
H	5.665220	-0.961825	-0.571626
H	2.688404	2.594391	-2.265145
H	6.148586	0.125789	-2.740733
H	4.656640	1.904357	-3.596670

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	C9	1.416099
O1	C10	1.419472
O2	C13	1.346968
O2	C16	1.423872
O3	C13	1.202267
O4	C21	1.357630
O4	C24	1.368271
N5	C18	1.148245
C6	C9	1.497271
C6	H30	1.085467
C6	C7	1.488313
C6	C8	1.524305
C7	C12	1.511552
C7	C8	1.519778
C7	C11	1.509283
C8	C13	1.471360
C8	H31	1.083459
C9	H32	1.088873
C9	C10	1.464751
C10	C15	1.507137
C10	C14	1.505509
C11	H33	1.091387
C11	H34	1.091045
C11	H35	1.085654
C12	H38	1.090564
C12	H36	1.091157
C12	H37	1.091056
C14	H40	1.091568
C14	H39	1.089513
C14	H41	1.090175
C15	H44	1.091927
C15	H42	1.089115
C15	H43	1.091090
C16	H45	1.094460
C16	C18	1.464555
C16	C17	1.509727
C17	C19	1.390089
C17	C20	1.387059
C19	H46	1.083827
C19	C21	1.387954
C20	C22	1.387481
C20	H47	1.081405
C21	C23	1.390398
C22	C23	1.383168
C22	H48	1.081706
C23	H49	1.081931
C24	C26	1.385828
C24	C25	1.388918
C25	H50	1.082745
C25	C27	1.385602
C26	C28	1.386837
C26	H51	1.081929
C27	H52	1.081925
C27	C29	1.387700
C28	H53	1.081823
C28	C29	1.386350
C29	H54	1.081425

Total SCF energy

	Value	Units
Total Energy	-1285.30242583	Eh
Nuclear Repulsion	2796.62005004	Eh
Electronic Energy	-4081.92247587	Eh
One Electron Energy	-7306.64836648	Eh
Two Electron Energy	3224.72589061	Eh
Potential Energy	-2565.05146094	Eh
Kinetic Energy	1279.74903511	Eh
Virial Ratio	2.00433944
Dispersion correction	-0.032104573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.76316	17.44078	-0.32238
y	15.80261	-15.12998	0.67263
z	-0.53750	0.64701	0.10952
μ [Debye]			1.91625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30242583	Eh
Final Single Point Energy	-1285.33453041
Nuclear Repulsion	2796.62005004	Eh
Dispersion correction	-0.032104573	Eh

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