Cyhalothrin_CONF25_gas

Title:	Cyhalothrin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455765
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_CONF25_gas
Cl	3.272507	-4.193807	0.519560
F	5.106355	-1.945821	-2.058562
F	4.743845	-4.067828	-2.139614
F	5.907534	-3.241822	-0.536991
O	-1.600110	-0.354915	-1.283272
O	-1.412029	-1.845369	0.381408
O	-3.260163	3.940524	0.778033
N	-3.789586	-0.190594	-3.764669
C	1.266554	-0.268279	0.849024
C	1.571066	-1.575557	0.171692
C	0.515643	-0.656084	-0.406955
C	0.590840	-0.328874	2.197330
C	2.218400	0.897097	0.717734
C	2.811419	-1.782311	-0.581389
C	-0.906760	-1.049556	-0.357660
C	3.597706	-2.849649	-0.505938
C	-3.007060	-0.503395	-1.290620
C	4.848017	-3.024801	-1.316201
C	-3.688646	0.514236	-0.401175
C	-3.428798	-0.322278	-2.682491
C	-3.113268	1.758299	-0.192841
C	-4.923642	0.211084	0.156326
C	-3.782159	2.695613	0.583271
C	-5.588533	1.162302	0.912328
C	-5.020284	2.407112	1.134842
C	-2.008747	4.057546	1.310161
C	-1.533438	3.192632	2.288511
C	-1.229589	5.119020	0.870844
C	-0.272469	3.404558	2.826462
C	0.028283	5.316924	1.417553
C	0.515659	4.460697	2.394560
H	1.181470	-2.449031	0.681764
H	0.790733	-0.099568	-1.295895
H	1.349002	-0.331302	2.981795
H	-0.040371	0.548352	2.346352
H	-0.024686	-1.214589	2.329197
H	2.645653	0.994362	-0.279558
H	1.698359	1.830293	0.940264
H	3.044456	0.796655	1.423329
H	3.116394	-0.997544	-1.262248
H	-3.293620	-1.512958	-0.977378
H	-2.157719	2.011693	-0.634170
H	-5.368996	-0.763058	-0.001749
H	-6.551890	0.929168	1.344945
H	-5.528923	3.153503	1.730202
H	-2.143134	2.370812	2.642245
H	-1.615413	5.783585	0.109086
H	0.090460	2.739956	3.599742
H	0.631848	6.145797	1.072259
H	1.495938	4.620230	2.822594

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	1.721674
F2	C18	1.334929
F3	C18	1.332954
F4	C18	1.332983
O5	C15	1.349080
O5	C17	1.414782
O6	C15	1.197847
O7	C23	1.363897
O7	C26	1.364880
N8	C20	1.148311
C9	C12	1.509367
C9	C13	1.510414
C9	C11	1.513850
C9	C10	1.503490
C10	C11	1.514655
C10	H32	1.083935
C10	C14	1.465726
C11	H33	1.084250
C11	C15	1.476645
C12	H36	1.086624
C12	H34	1.090963
C12	H35	1.090945
C13	H38	1.091246
C13	H37	1.089310
C13	H39	1.091019
C14	C16	1.327837
C14	H40	1.082792
C16	C18	1.500161
C17	H41	1.095196
C17	C20	1.465596
C17	C19	1.513686
C19	C22	1.388497
C19	C21	1.386418
C21	H42	1.082614
C21	C23	1.388641
C22	C24	1.385076
C22	H43	1.082719
C23	C25	1.385791
C24	C25	1.386352
C24	H44	1.081465
C25	H45	1.081789
C26	C27	1.389663
C26	C28	1.388097
C27	C29	1.387208
C27	H46	1.082703
C28	H47	1.082027
C28	C30	1.385748
C29	C31	1.386764
C29	H48	1.082301
C30	H49	1.081919
C30	C31	1.387517
C31	H50	1.081485

Total SCF energy

	Value	Units
Total Energy	-1928.16416766	Eh
Nuclear Repulsion	3151.96213339	Eh
Electronic Energy	-5080.12630105	Eh
One Electron Energy	-8910.13024018	Eh
Two Electron Energy	3830.00393914	Eh
Potential Energy	-3849.83880878	Eh
Kinetic Energy	1921.67464112	Eh
Virial Ratio	2.00337702
Dispersion correction	-0.027085597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.26334	29.17891	-0.08443
y	37.27670	-36.14335	1.13335
z	21.57965	-19.90128	1.67837
μ [Debye]			5.15211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16416766	Eh
Final Single Point Energy	-1928.19125325
Nuclear Repulsion	3151.96213339	Eh
Dispersion correction	-0.027085597	Eh

Report data

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