Cyhalothrin_CONF209_gas

Title:	Cyhalothrin_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455749
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_CONF209_gas
Cl	1.634831	-5.237476	0.902895
F	4.418734	-6.131782	0.192761
F	4.629738	-4.870315	-1.537603
F	3.094760	-6.379042	-1.479050
O	0.151862	0.492113	-1.759829
O	-0.738832	-0.802815	-0.165001
O	-3.294258	2.776066	1.999570
N	-1.088043	1.967127	-4.443215
C	2.304329	-0.884305	0.698473
C	1.848454	-2.201572	0.132630
C	1.604136	-0.925362	-0.642735
C	1.589587	-0.363812	1.921449
C	3.770794	-0.523603	0.673199
C	2.791697	-3.187535	-0.402183
C	0.214935	-0.441986	-0.797349
C	2.779688	-4.490242	-0.144283
C	-1.117623	1.103750	-1.978130
C	3.740179	-5.472744	-0.746054
C	-1.363352	2.231171	-1.005263
C	-1.088722	1.582940	-3.361141
C	-2.239166	2.034204	0.050969
C	-0.700773	3.444691	-1.149944
C	-2.456994	3.055196	0.966853
C	-0.924888	4.454280	-0.229890
C	-1.797369	4.270324	0.832181
C	-4.043252	3.774309	2.558991
C	-4.829337	4.614807	1.780936
C	-4.040873	3.885689	3.940357
C	-5.613134	5.574981	2.400517
C	-4.837688	4.844670	4.548114
C	-5.621954	5.694475	3.783135
H	0.966431	-2.613483	0.609203
H	2.241456	-0.736770	-1.499731
H	2.093885	-0.724357	2.819118
H	1.611185	0.727028	1.944480
H	0.551026	-0.679661	1.977328
H	3.892628	0.556367	0.765079
H	4.293602	-0.990249	1.509411
H	4.274382	-0.828918	-0.243205
H	3.561734	-2.830742	-1.074687
H	-1.917512	0.361236	-1.897955
H	-2.750271	1.088971	0.179061
H	-0.026176	3.609550	-1.980389
H	-0.414833	5.402019	-0.337507
H	-1.959386	5.068079	1.545156
H	-4.834823	4.516587	0.702772
H	-3.424900	3.219155	4.529480
H	-6.228440	6.227870	1.795748
H	-4.839387	4.928604	5.626729
H	-6.240172	6.442549	4.260354

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	1.722103
F2	C18	1.332720
F3	C18	1.334461
F4	C18	1.332376
O5	C15	1.342716
O5	C17	1.425955
O6	C15	1.199889
O7	C26	1.367638
O7	C23	1.358466
N8	C20	1.148253
C9	C13	1.510385
C9	C12	1.509119
C9	C10	1.504391
C9	C11	1.513537
C10	H32	1.083862
C10	C14	1.465556
C10	C11	1.513140
C11	C15	1.478999
C11	H33	1.084521
C12	H35	1.091297
C12	H36	1.086965
C12	H34	1.090926
C13	H37	1.090697
C13	H39	1.089318
C13	H38	1.091026
C14	C16	1.328044
C14	H40	1.082830
C16	C18	1.499994
C17	C20	1.463960
C17	C19	1.509282
C17	H41	1.094339
C19	C22	1.390171
C19	C21	1.386172
C21	H42	1.082174
C21	C23	1.388783
C22	C24	1.384195
C22	H43	1.082543
C23	C25	1.389164
C24	H44	1.081641
C24	C25	1.386744
C25	H45	1.082126
C26	C28	1.385851
C26	C27	1.389149
C27	C29	1.385696
C27	H46	1.082643
C28	C30	1.387057
C28	H47	1.082015
C29	C31	1.387800
C29	H48	1.081948
C30	H49	1.081877
C30	C31	1.386519
C31	H50	1.081456

Total SCF energy

	Value	Units
Total Energy	-1928.16594002	Eh
Nuclear Repulsion	3020.16177349	Eh
Electronic Energy	-4948.32771350	Eh
One Electron Energy	-8647.05576769	Eh
Two Electron Energy	3698.72805419	Eh
Potential Energy	-3849.85016417	Eh
Kinetic Energy	1921.68422415	Eh
Virial Ratio	2.00337293
Dispersion correction	-0.024097865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.91570	21.03261	0.11691
y	54.83765	-53.22268	1.61497
z	18.09371	-16.54665	1.54707
μ [Debye]			5.69227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16594002	Eh
Final Single Point Energy	-1928.19003788
Nuclear Repulsion	3020.16177349	Eh
Dispersion correction	-0.024097865	Eh

Report data

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