Cyhalothrin_CONF75_gas

Title:	Cyhalothrin_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455822
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_CONF75_gas
Cl	2.659172	-5.078926	-1.618565
F	5.296638	-3.798376	-2.401052
F	5.502811	-5.070678	-0.681241
F	5.680571	-2.935249	-0.465015
O	-0.498579	0.237573	-0.674463
O	-1.170070	-1.899235	-0.759740
O	-3.471028	3.800745	2.145234
N	-1.189871	2.686245	-2.799941
C	1.017797	-2.231065	1.456406
C	1.537146	-2.726071	0.136594
C	0.931634	-1.339076	0.236348
C	-0.211672	-2.903450	2.017372
C	1.983599	-1.787851	2.530565
C	2.970070	-2.854399	-0.134160
C	-0.352341	-1.077667	-0.446800
C	3.540384	-3.811482	-0.856154
C	-1.738503	0.667902	-1.235434
C	5.016568	-3.902532	-1.101742
C	-2.709307	1.044585	-0.143158
C	-1.417609	1.799607	-2.106498
C	-2.631599	2.293690	0.459649
C	-3.637283	0.107898	0.292264
C	-3.501991	2.610690	1.493580
C	-4.488368	0.430822	1.338645
C	-4.430688	1.676646	1.937536
C	-3.072772	4.936185	1.491677
C	-2.155302	5.755337	2.130193
C	-3.605972	5.293998	0.260072
C	-1.772925	6.946791	1.531928
C	-3.205880	6.481336	-0.331699
C	-2.290607	7.311900	0.298771
H	0.901546	-3.454484	-0.353180
H	1.620107	-0.501763	0.228698
H	0.091023	-3.740082	2.648251
H	-0.781648	-2.209908	2.637616
H	-0.875070	-3.290808	1.249097
H	2.828129	-1.218014	2.145380
H	1.471594	-1.151909	3.253183
H	2.381278	-2.649872	3.067779
H	3.627062	-2.106266	0.290965
H	-2.168783	-0.122305	-1.857486
H	-1.905043	3.021445	0.118472
H	-3.689798	-0.865973	-0.175215
H	-5.215059	-0.292460	1.683329
H	-5.101763	1.936932	2.745334
H	-1.752546	5.460836	3.090260
H	-4.326360	4.654792	-0.233953
H	-1.058921	7.587329	2.032058
H	-3.617051	6.757875	-1.293151
H	-1.984970	8.237929	-0.168600

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	1.721691
F2	C18	1.333227
F3	C18	1.333349
F4	C18	1.334900
O5	C15	1.342785
O5	C17	1.427334
O6	C15	1.200661
O7	C26	1.369295
O7	C23	1.357145
N8	C20	1.148414
C9	C13	1.510970
C9	C11	1.513806
C9	C10	1.502218
C9	C12	1.509430
C10	H32	1.083721
C10	C14	1.463915
C10	C11	1.516691
C11	H33	1.084042
C11	C15	1.477707
C12	H34	1.090681
C12	H36	1.086457
C12	H35	1.091135
C13	H39	1.090792
C13	H38	1.090297
C13	H37	1.089180
C14	C16	1.327607
C14	H40	1.082623
C16	C18	1.499241
C17	H41	1.093854
C17	C20	1.463722
C17	C19	1.509111
C19	C21	1.389129
C19	C22	1.388566
C21	C23	1.388195
C21	H42	1.083473
C22	H43	1.081536
C22	C24	1.386917
C23	C25	1.389969
C24	C25	1.383501
C24	H44	1.081676
C25	H45	1.081956
C26	C27	1.385808
C26	C28	1.388950
C27	C29	1.386974
C27	H46	1.081976
C28	C30	1.385654
C28	H47	1.082407
C29	C31	1.386353
C29	H48	1.081767
C30	C31	1.387463
C30	H49	1.081631
C31	H50	1.081378

Total SCF energy

	Value	Units
Total Energy	-1928.16606736	Eh
Nuclear Repulsion	3043.62209810	Eh
Electronic Energy	-4971.78816546	Eh
One Electron Energy	-8694.08148560	Eh
Two Electron Energy	3722.29332014	Eh
Potential Energy	-3849.84867321	Eh
Kinetic Energy	1921.68260585	Eh
Virial Ratio	2.00337385
Dispersion correction	-0.024279691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.20039	36.40567	-0.79471
y	33.45237	-33.25081	0.20156
z	25.14020	-23.48052	1.65967
μ [Debye]			4.70522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16606736	Eh
Final Single Point Energy	-1928.19034706
Nuclear Repulsion	3043.6220981	Eh
Dispersion correction	-0.024279691	Eh

Report data

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