Cyhalothrin_CONF253_gas

Title:	Cyhalothrin_CONF253_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455766
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF253_gas
Cl	3.097715	-4.356164	1.131439
F	5.470887	-4.737978	-0.707431
F	4.461362	-4.072806	-2.490067
F	3.745219	-5.799197	-1.420713
O	-1.382050	-0.698106	-1.151713
O	-0.711451	-1.096853	0.950821
O	-2.986450	3.153709	2.318606
N	-4.169464	-1.667942	-2.624289
C	2.047275	-0.175500	-0.221247
C	2.008161	-1.670938	-0.086619
C	0.891789	-0.949529	-0.817903
C	1.861637	0.643589	1.033638
C	2.988554	0.471331	-1.210011
C	2.885305	-2.553946	-0.857532
C	-0.454608	-0.932977	-0.210594
C	3.389288	-3.707709	-0.435632
C	-2.740431	-0.583220	-0.725752
C	4.272612	-4.584332	-1.271794
C	-3.093038	0.863401	-0.478326
C	-3.538239	-1.187467	-1.793935
C	-2.900387	1.383171	0.795232
C	-3.533377	1.685414	-1.507658
C	-3.153949	2.725538	1.039834
C	-3.790826	3.021943	-1.248735
C	-3.606641	3.552117	0.017826
C	-2.592132	4.438544	2.567143
C	-3.258056	5.129416	3.567614
C	-1.526685	5.022789	1.893331
C	-2.850755	6.412928	3.898254
C	-1.138085	6.310807	2.225619
C	-1.795549	7.011288	3.226839
H	1.736448	-2.028260	0.899723
H	0.892869	-1.018265	-1.899785
H	2.835501	0.847959	1.480582
H	1.396534	1.603466	0.802210
H	1.250952	0.147193	1.782698
H	3.054223	-0.062094	-2.157369
H	2.653554	1.484243	-1.435950
H	3.995022	0.538037	-0.794591
H	3.136648	-2.250586	-1.865981
H	-2.902904	-1.167840	0.184512
H	-2.550218	0.754667	1.604075
H	-3.691282	1.288786	-2.502165
H	-4.149447	3.662254	-2.043251
H	-3.822685	4.595494	0.206456
H	-4.082533	4.656886	4.084814
H	-1.001460	4.476970	1.119917
H	-3.368492	6.949283	4.682204
H	-0.308599	6.765846	1.700811
H	-1.484586	8.014752	3.483411

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.720820
F2	C18	1.333408
F3	C18	1.334719
F4	C18	1.332748
O5	C17	1.428230
O5	C15	1.342020
O6	C15	1.200712
O7	C26	1.366769
O7	C23	1.358913
N8	C20	1.148385
C9	C11	1.513363
C9	C13	1.510646
C9	C12	1.510002
C9	C10	1.501995
C10	C11	1.517067
C10	H32	1.083687
C10	C14	1.464033
C11	C15	1.477120
C11	H33	1.084064
C12	H35	1.091441
C12	H34	1.090842
C12	H36	1.086479
C13	H39	1.090872
C13	H37	1.089193
C13	H38	1.090534
C14	H40	1.082668
C14	C16	1.327843
C16	C18	1.499299
C17	H41	1.093965
C17	C19	1.509392
C17	C20	1.463771
C19	C21	1.388966
C19	C22	1.388931
C21	H42	1.082526
C21	C23	1.387830
C22	H43	1.082262
C22	C24	1.385507
C23	C25	1.390203
C24	H44	1.081602
C24	C25	1.385347
C25	H45	1.082078
C26	C28	1.389440
C26	C27	1.386254
C27	C29	1.386586
C27	H46	1.081916
C28	H47	1.082566
C28	C30	1.385791
C29	C31	1.386468
C29	H48	1.081807
C30	C31	1.387578
C30	H49	1.081911
C31	H50	1.081419

Total SCF energy

	Value	Units
Total Energy	-1928.16594397	Eh
Nuclear Repulsion	3045.36055117	Eh
Electronic Energy	-4973.52649514	Eh
One Electron Energy	-8697.26514071	Eh
Two Electron Energy	3723.73864557	Eh
Potential Energy	-3849.84875626	Eh
Kinetic Energy	1921.68281229	Eh
Virial Ratio	2.00337367
Dispersion correction	-0.024067355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.56894	23.04629	0.47735
y	56.40267	-53.84190	2.56077
z	9.33726	-8.92547	0.41179
μ [Debye]			6.70330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16594397	Eh
Final Single Point Energy	-1928.19001133
Nuclear Repulsion	3045.36055117	Eh
Dispersion correction	-0.024067355	Eh

Report data

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