Cyhalothrin_CONF129_gas

Title:	Cyhalothrin_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455706
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_CONF129_gas
Cl	4.615472	-2.809664	1.246152
F	3.505053	-5.906682	-0.810107
F	4.114611	-5.740098	1.246623
F	5.508884	-5.283714	-0.320063
O	-1.251769	-1.093307	-0.520033
O	0.391588	0.027430	0.504554
O	-2.179432	4.417633	0.787408
N	-4.333416	-1.938101	0.307210
C	2.083941	-1.058092	-1.930136
C	2.335169	-1.874711	-0.693897
C	0.912320	-1.618717	-1.156363
C	2.412487	0.414217	-1.871105
C	2.327502	-1.661985	-3.293236
C	2.839541	-3.250869	-0.726785
C	0.039032	-0.788841	-0.300185
C	3.780901	-3.748215	0.067901
C	-2.210499	-0.414381	0.283642
C	4.229699	-5.180029	0.043123
C	-2.538521	0.959267	-0.247523
C	-3.395136	-1.276622	0.286399
C	-2.219807	2.077478	0.508676
C	-3.162118	1.103541	-1.480342
C	-2.537623	3.340423	0.034279
C	-3.465419	2.371396	-1.949285
C	-3.158954	3.494663	-1.197421
C	-3.136517	5.297754	1.203529
C	-4.468433	4.941631	1.375061
C	-2.708993	6.585011	1.501869
C	-5.368813	5.887491	1.843693
C	-3.619491	7.515206	1.975013
C	-4.954093	7.174899	2.145338
H	2.636230	-1.292159	0.169179
H	0.402625	-2.448081	-1.634319
H	1.773255	0.977682	-2.553043
H	2.298298	0.839407	-0.877479
H	3.446197	0.568844	-2.183573
H	3.385114	-1.601244	-3.553659
H	2.028984	-2.707405	-3.363078
H	1.766726	-1.114296	-4.051834
H	2.389677	-3.930894	-1.439571
H	-1.853285	-0.334384	1.315349
H	-1.718515	1.977493	1.462799
H	-3.420860	0.232669	-2.069232
H	-3.950375	2.488379	-2.908900
H	-3.400659	4.484442	-1.563111
H	-4.807509	3.937474	1.156658
H	-1.667692	6.846505	1.366752
H	-6.404699	5.605595	1.979149
H	-3.281206	8.516226	2.208127
H	-5.662280	7.905174	2.512252

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	1.722110
F2	C18	1.334593
F3	C18	1.332417
F4	C18	1.333780
O5	C15	1.344321
O5	C17	1.423375
O6	C15	1.199249
O7	C26	1.365204
O7	C23	1.362309
N8	C20	1.148197
C9	C11	1.511860
C9	C12	1.509676
C9	C10	1.502754
C9	C13	1.510646
C10	C11	1.517863
C10	C14	1.466044
C10	H32	1.083930
C11	C15	1.477960
C11	H33	1.084470
C12	H35	1.086793
C12	H36	1.090918
C12	H34	1.091398
C13	H38	1.089447
C13	H37	1.090895
C13	H39	1.090827
C14	H40	1.082994
C14	C16	1.328547
C16	C18	1.500708
C17	H41	1.094724
C17	C20	1.465207
C17	C19	1.508855
C19	C22	1.389076
C19	C21	1.387015
C21	H42	1.082424
C21	C23	1.386034
C22	C24	1.385408
C22	H43	1.082662
C23	C25	1.388138
C24	C25	1.385983
C24	H44	1.081540
C25	H45	1.082503
C26	C28	1.388818
C26	C27	1.389333
C27	C29	1.387426
C27	H46	1.082129
C28	H47	1.082101
C28	C30	1.384967
C29	C31	1.385786
C29	H48	1.082069
C30	C31	1.387798
C30	H49	1.082044
C31	H50	1.081414

Total SCF energy

	Value	Units
Total Energy	-1928.16490211	Eh
Nuclear Repulsion	3005.30144606	Eh
Electronic Energy	-4933.46634817	Eh
One Electron Energy	-8617.28939580	Eh
Two Electron Energy	3683.82304763	Eh
Potential Energy	-3849.83771403	Eh
Kinetic Energy	1921.67281192	Eh
Virial Ratio	2.00337835
Dispersion correction	-0.023759968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.72583	32.71227	-0.01357
y	48.52730	-46.99980	1.52750
z	-15.10908	13.84979	-1.25929
μ [Debye]			5.03202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16490211	Eh
Final Single Point Energy	-1928.18866208
Nuclear Repulsion	3005.30144606	Eh
Dispersion correction	-0.023759968	Eh

Report data

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