Cyhalothrin_CONF152_gas

Title:	Cyhalothrin_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455725
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_CONF152_gas
Cl	4.223804	-3.597798	1.468191
F	4.104771	-5.292244	-2.022836
F	4.093172	-6.197502	-0.067511
F	5.775871	-5.019436	-0.692814
O	-1.137687	-0.903124	-0.975567
O	0.032691	-0.475818	0.883134
O	-2.668974	3.886700	1.830376
N	-4.320333	-1.591413	-1.541836
C	2.448359	-0.559023	-1.118101
C	2.366050	-1.855556	-0.361603
C	1.139313	-1.316745	-1.068976
C	2.644473	0.706924	-0.320898
C	3.144817	-0.524597	-2.458590
C	2.999988	-3.075639	-0.869354
C	-0.003126	-0.849788	-0.255573
C	3.802182	-3.876313	-0.177856
C	-2.316092	-0.427634	-0.335671
C	4.446218	-5.105834	-0.745725
C	-2.429786	1.074614	-0.426742
C	-3.430079	-1.084701	-1.022861
C	-2.512302	1.826724	0.732804
C	-2.450719	1.694604	-1.671028
C	-2.625895	3.209318	0.653381
C	-2.550570	3.073063	-1.737903
C	-2.638163	3.838974	-0.584451
C	-3.382866	5.049882	1.923363
C	-4.690375	5.142846	1.463140
C	-2.776390	6.126755	2.550795
C	-5.385911	6.329329	1.632915
C	-3.487828	7.304548	2.723593
C	-4.790451	7.413441	2.261796
H	2.351324	-1.747884	0.716912
H	0.855750	-1.807144	-1.993679
H	2.207704	1.561056	-0.841325
H	2.206975	0.660451	0.672567
H	3.712155	0.899659	-0.206499
H	2.831236	0.355114	-3.022002
H	4.226080	-0.467648	-2.325434
H	2.934318	-1.395760	-3.077649
H	2.806119	-3.347912	-1.899212
H	-2.337553	-0.739325	0.713388
H	-2.481538	1.352090	1.705484
H	-2.396581	1.108317	-2.579383
H	-2.563105	3.565477	-2.701002
H	-2.714536	4.916133	-0.653841
H	-5.164672	4.296553	0.982708
H	-1.758808	6.034073	2.906343
H	-6.404660	6.401914	1.276014
H	-3.015260	8.143574	3.216775
H	-5.340383	8.335232	2.393742

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	1.721861
F2	C18	1.335046
F3	C18	1.332800
F4	C18	1.333507
O5	C15	1.344792
O5	C17	1.422742
O6	C15	1.199079
O7	C26	1.367948
O7	C23	1.358683
N8	C20	1.148322
C9	C11	1.513327
C9	C13	1.511009
C9	C12	1.508846
C9	C10	1.503350
C10	C11	1.515116
C10	H32	1.083976
C10	C14	1.465705
C11	C15	1.478120
C11	H33	1.084424
C12	H34	1.091400
C12	H35	1.086525
C12	H36	1.090953
C13	H37	1.090714
C13	H38	1.090919
C13	H39	1.089252
C14	H40	1.082740
C14	C16	1.327691
C16	C18	1.499660
C17	C19	1.509294
C17	H41	1.094594
C17	C20	1.464559
C19	C21	1.384567
C19	C22	1.390350
C21	H42	1.082742
C21	C23	1.389524
C22	C24	1.383688
C22	H43	1.082484
C23	C25	1.388829
C24	C25	1.387351
C24	H44	1.081752
C25	H45	1.082090
C26	C28	1.386052
C26	C27	1.389254
C27	C29	1.385762
C27	H46	1.082582
C28	H47	1.081886
C28	C30	1.386795
C29	H48	1.081895
C29	C31	1.387574
C30	H49	1.081903
C30	C31	1.386341
C31	H50	1.081450

Total SCF energy

	Value	Units
Total Energy	-1928.16560897	Eh
Nuclear Repulsion	3002.33425583	Eh
Electronic Energy	-4930.49986481	Eh
One Electron Energy	-8611.36403361	Eh
Two Electron Energy	3680.86416880	Eh
Potential Energy	-3849.84484555	Eh
Kinetic Energy	1921.67923658	Eh
Virial Ratio	2.00337537
Dispersion correction	-0.023876124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.55467	28.86778	0.31311
y	55.16173	-52.98979	2.17193
z	-4.10737	3.68665	-0.42071
μ [Debye]			5.67927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16560897	Eh
Final Single Point Energy	-1928.1894851
Nuclear Repulsion	3002.33425583	Eh
Dispersion correction	-0.023876124	Eh

Report data

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