Cyhalothrin_CONF52_gas

Title:	Cyhalothrin_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455808
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_CONF52_gas
Cl	3.290564	-4.396037	1.243494
F	5.784601	-4.440952	-0.455418
F	4.803883	-3.909401	-2.296302
F	4.280724	-5.733735	-1.277769
O	-1.514729	-0.942433	-1.319370
O	-1.007813	-1.778265	0.693415
O	-1.711918	3.794832	0.258594
N	-4.280138	-0.395180	-3.046463
C	1.741501	-0.431378	-0.166715
C	1.846792	-1.931973	-0.081983
C	0.731949	-1.300766	-0.884369
C	1.353232	0.315015	1.087384
C	2.692989	0.348384	-1.042201
C	2.893194	-2.674791	-0.788987
C	-0.655921	-1.394579	-0.385230
C	3.557713	-3.724523	-0.319367
C	-2.855283	-0.763416	-0.888299
C	4.613927	-4.456075	-1.093754
C	-2.987679	0.422589	0.039564
C	-3.638876	-0.559336	-2.108324
C	-2.332950	1.605946	-0.271135
C	-3.758042	0.327030	1.186814
C	-2.436261	2.691874	0.584612
C	-3.870729	1.425982	2.024550
C	-3.210455	2.608473	1.737869
C	-2.168266	5.035384	0.612630
C	-1.283871	5.892323	1.247770
C	-3.456633	5.448962	0.299666
C	-1.692839	7.178196	1.568597
C	-3.855744	6.732459	0.635921
C	-2.978756	7.601325	1.270078
H	1.534148	-2.354019	0.866034
H	0.821925	-1.316055	-1.965177
H	2.251672	0.579803	1.646392
H	0.832259	1.241598	0.839028
H	0.711259	-0.261674	1.748720
H	2.911533	-0.142896	-1.989580
H	2.267210	1.324753	-1.277437
H	3.640357	0.513636	-0.527053
H	3.147090	-2.345538	-1.788665
H	-3.229246	-1.664187	-0.390189
H	-1.737059	1.698510	-1.170793
H	-4.256450	-0.600664	1.435314
H	-4.465154	1.356523	2.925505
H	-3.291531	3.452528	2.409991
H	-0.283482	5.552187	1.480873
H	-4.138979	4.778221	-0.207112
H	-1.001395	7.848690	2.061229
H	-4.858477	7.056774	0.391375
H	-3.295625	8.603066	1.525856

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	1.721869
F2	C18	1.333484
F3	C18	1.334563
F4	C18	1.333154
O5	C17	1.419491
O5	C15	1.347073
O6	C15	1.197714
O7	C23	1.359219
O7	C26	1.368417
N8	C20	1.148159
C9	C11	1.513294
C9	C13	1.509912
C9	C12	1.510172
C9	C10	1.506669
C10	C11	1.511661
C10	H32	1.083792
C10	C14	1.465125
C11	H33	1.084654
C11	C15	1.477878
C12	H35	1.091627
C12	H36	1.087228
C12	H34	1.090778
C13	H39	1.090959
C13	H37	1.089332
C13	H38	1.090835
C14	H40	1.082694
C14	C16	1.328181
C16	C18	1.500144
C17	C20	1.464284
C17	H41	1.095149
C17	C19	1.511644
C19	C21	1.387637
C19	C22	1.385198
C21	H42	1.083069
C21	C23	1.386440
C22	C24	1.386433
C22	H43	1.082025
C23	C25	1.391522
C24	C25	1.384353
C24	H44	1.081612
C25	H45	1.082012
C26	C28	1.388842
C26	C27	1.385605
C27	C29	1.386959
C27	H46	1.082039
C28	C30	1.385540
C28	H47	1.082734
C29	C31	1.386266
C29	H48	1.081824
C30	C31	1.387873
C30	H49	1.081876
C31	H50	1.081348

Total SCF energy

	Value	Units
Total Energy	-1928.16460392	Eh
Nuclear Repulsion	3065.93902036	Eh
Electronic Energy	-4994.10362428	Eh
One Electron Energy	-8738.51122188	Eh
Two Electron Energy	3744.40759760	Eh
Potential Energy	-3849.85051165	Eh
Kinetic Energy	1921.68590772	Eh
Virial Ratio	2.00337136
Dispersion correction	-0.025291825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.87883	29.84251	-0.03631
y	52.43947	-50.71119	1.72828
z	10.22478	-9.07946	1.14532
μ [Debye]			5.27080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16460392	Eh
Final Single Point Energy	-1928.18989575
Nuclear Repulsion	3065.93902036	Eh
Dispersion correction	-0.025291825	Eh

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