Cyhalothrin_CONF46_water

Title:	Cyhalothrin_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456062
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_CONF46_water
Cl	3.546828	-3.158226	1.851445
F	4.739047	-3.756227	-1.793385
F	4.577929	-5.136422	-0.151989
F	5.904146	-3.454032	-0.008587
O	-1.859583	-1.394622	-1.164652
O	-1.130345	-1.495156	0.947777
O	-2.399741	3.527222	-0.571335
N	-4.701755	-1.550332	-2.809217
C	1.316357	-0.123701	-0.623151
C	1.680089	-1.464350	-0.036646
C	0.428799	-1.325220	-0.871593
C	0.893652	0.957740	0.341337
C	2.058882	0.412880	-1.821967
C	2.773074	-2.271362	-0.578831
C	-0.892699	-1.426986	-0.230596
C	3.607736	-3.023233	0.128963
C	-3.192350	-1.256729	-0.695979
C	4.707512	-3.842107	-0.464722
C	-3.444196	0.099439	-0.073421
C	-4.027145	-1.427417	-1.885709
C	-2.807315	1.221462	-0.586643
C	-4.305039	0.210277	1.007618
C	-3.030414	2.456425	0.000310
C	-4.535114	1.458315	1.569757
C	-3.902395	2.587558	1.075009
C	-1.877951	4.526461	0.212101
C	-1.956135	5.817249	-0.291542
C	-1.240702	4.271875	1.420313
C	-1.390882	6.864096	0.421700
C	-0.690914	5.331939	2.128351
C	-0.761707	6.628447	1.636614
H	1.514805	-1.546400	1.031439
H	0.467382	-1.715843	-1.882404
H	0.394505	0.576339	1.229768
H	1.772607	1.511828	0.674014
H	0.223961	1.667468	-0.147895
H	2.286880	-0.351293	-2.563238
H	1.456528	1.176115	-2.316680
H	2.996863	0.878148	-1.515311
H	2.903162	-2.266427	-1.654427
H	-3.454249	-2.052478	0.009191
H	-2.131241	1.152233	-1.430232
H	-4.789940	-0.669366	1.411031
H	-5.211496	1.553592	2.408340
H	-4.089917	3.554560	1.523696
H	-2.450578	5.997667	-1.237730
H	-1.164635	3.264371	1.810247
H	-1.451002	7.868945	0.024673
H	-0.197484	5.136452	3.071393
H	-0.328457	7.447553	2.194676

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	1.728837
F2	C18	1.331809
F3	C18	1.337851
F4	C18	1.338131
O5	C15	1.344757
O5	C17	1.419485
O6	C15	1.204029
O7	C23	1.367894
O7	C26	1.372777
N8	C20	1.150249
C9	C12	1.509447
C9	C13	1.508782
C9	C11	1.514309
C9	C10	1.507856
C10	H32	1.083908
C10	C11	1.510702
C10	C14	1.462822
C11	H33	1.084350
C11	C15	1.472274
C12	H35	1.090986
C12	H34	1.088083
C12	H36	1.091580
C13	H37	1.088773
C13	H38	1.090917
C13	H39	1.091018
C14	H40	1.083445
C14	C16	1.327759
C16	C18	1.494163
C17	C20	1.463378
C17	H41	1.095022
C17	C19	1.513340
C19	C22	1.386355
C19	C21	1.388506
C21	H42	1.083287
C21	C23	1.385432
C22	C24	1.387996
C22	H43	1.082425
C23	C25	1.390153
C24	C25	1.385748
C24	H44	1.081569
C25	H45	1.082394
C26	C27	1.387769
C26	C28	1.389488
C27	C29	1.387124
C27	H46	1.082726
C28	H47	1.083005
C28	C30	1.388280
C29	C31	1.388311
C29	H48	1.082112
C30	C31	1.388434
C30	H49	1.082135
C31	H50	1.081699

Solvation input


CPCM Dielectric	-0.04028783Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17528489	Eh
Nuclear Repulsion	3120.23599728	Eh
Electronic Energy	-5048.41128218	Eh
One Electron Energy	-8846.89417284	Eh
Two Electron Energy	3798.48289067	Eh
Potential Energy	-3849.77755625	Eh
Kinetic Energy	1921.60227135	Eh
Virial Ratio	2.00342059
Dispersion correction	-0.026693706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.65395	29.74529	0.09133
y	46.93706	-44.98941	1.94766
z	1.75676	-1.01025	0.74651
μ [Debye]			5.30681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17528489	Eh
Final Single Point Energy	-1928.2019786
CPCM Dielectric	-0.04028783	Eh
Nuclear Repulsion	3120.23599728	Eh
Dispersion correction	-0.026693706	Eh

Report data

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