Cyhalothrin_CONF40_gas

Title:	Cyhalothrin_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455797
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_CONF40_gas
Cl	4.502628	-0.755469	0.398250
F	4.426639	-4.506263	-0.589830
F	5.388173	-3.547493	1.083994
F	5.965765	-3.038333	-0.922195
O	-1.934584	-1.528579	0.413245
O	-0.465384	0.120304	0.778557
O	-3.375254	3.954311	-0.203556
N	-4.792837	-2.488767	1.748812
C	0.722281	-1.212990	-1.842922
C	1.616773	-1.386815	-0.643995
C	0.158525	-1.767961	-0.552823
C	0.395455	0.195634	-2.276173
C	0.821269	-2.177690	-3.000157
C	2.644131	-2.430067	-0.594247
C	-0.735698	-0.940064	0.285983
C	3.892062	-2.261157	-0.172694
C	-2.948046	-0.768645	1.070982
C	4.923690	-3.348568	-0.149639
C	-3.485625	0.311720	0.164076
C	-3.978078	-1.739910	1.442112
C	-3.198956	1.637017	0.453450
C	-4.196947	-0.025185	-0.980777
C	-3.606617	2.635069	-0.423404
C	-4.617569	0.980049	-1.835776
C	-4.318052	2.306306	-1.569757
C	-2.275952	4.370102	0.496650
C	-2.454475	5.426294	1.377679
C	-1.017054	3.813753	0.306672
C	-1.364963	5.929247	2.071832
C	0.060189	4.316834	1.019283
C	-0.105708	5.373848	1.902073
H	1.868936	-0.464396	-0.134260
H	-0.090026	-2.823609	-0.572711
H	0.415083	0.908453	-1.455255
H	1.123213	0.528142	-3.017550
H	-0.592828	0.239351	-2.737573
H	-0.093497	-2.147908	-3.593448
H	1.651348	-1.906995	-3.654186
H	0.969334	-3.211076	-2.688928
H	2.370520	-3.422169	-0.931111
H	-2.557355	-0.324744	1.992173
H	-2.639719	1.884259	1.346146
H	-4.427777	-1.059535	-1.201738
H	-5.178802	0.730368	-2.726019
H	-4.635350	3.092459	-2.242022
H	-3.441374	5.849806	1.509990
H	-0.872978	2.990488	-0.380889
H	-1.506794	6.754729	2.756719
H	1.037596	3.875185	0.878510
H	0.740345	5.761501	2.452890

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	1.722168
F2	C18	1.334573
F3	C18	1.333104
F4	C18	1.333795
O5	C15	1.341594
O5	C17	1.427313
O6	C15	1.200033
O7	C26	1.368077
O7	C23	1.357299
N8	C20	1.148340
C9	C11	1.513330
C9	C10	1.505907
C9	C12	1.509551
C9	C13	1.509847
C10	C11	1.509991
C10	H32	1.083639
C10	C14	1.465030
C11	H33	1.084696
C11	C15	1.479407
C12	H34	1.087383
C12	H35	1.090795
C12	H36	1.091561
C13	H38	1.090899
C13	H37	1.090724
C13	H39	1.089345
C14	C16	1.327994
C14	H40	1.082870
C16	C18	1.499083
C17	H41	1.094660
C17	C20	1.463577
C17	C19	1.509523
C19	C21	1.386481
C19	C22	1.389306
C21	C23	1.389665
C21	H42	1.082026
C22	H43	1.082583
C22	C24	1.385078
C23	C25	1.388650
C24	H44	1.081599
C24	C25	1.385436
C25	H45	1.081968
C26	C27	1.386948
C26	C28	1.389403
C27	C29	1.386307
C27	H46	1.082053
C28	H47	1.082249
C28	C30	1.386130
C29	H48	1.081946
C29	C31	1.386726
C30	C31	1.387126
C30	H49	1.081756
C31	H50	1.081425

Total SCF energy

	Value	Units
Total Energy	-1928.16490079	Eh
Nuclear Repulsion	3139.20181471	Eh
Electronic Energy	-5067.36671551	Eh
One Electron Energy	-8884.89308577	Eh
Two Electron Energy	3817.52637026	Eh
Potential Energy	-3849.84498485	Eh
Kinetic Energy	1921.68008406	Eh
Virial Ratio	2.00337456
Dispersion correction	-0.026259354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.86482	35.88870	0.02388
y	26.98884	-26.13813	0.85071
z	-13.32688	12.12479	-1.20210
μ [Debye]			3.74371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16490079	Eh
Final Single Point Energy	-1928.19116015
Nuclear Repulsion	3139.20181471	Eh
Dispersion correction	-0.026259354	Eh

Report data

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