Cyhalothrin_CONF19_gas

Title:	Cyhalothrin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455741
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_CONF19_gas
Cl	1.916987	-0.073217	-2.272221
F	4.178829	1.110909	-0.790862
F	4.913040	-0.673047	-1.735538
F	4.671011	-0.610785	0.404645
O	-2.017160	-1.698206	0.343329
O	-1.660964	-1.575417	2.553551
O	-1.591971	3.515202	0.258242
N	-5.061148	-2.703156	-0.517254
C	0.447773	-3.507949	0.234101
C	0.798552	-2.089844	-0.125091
C	0.075274	-2.391387	1.178895
C	-0.583837	-4.212904	-0.614344
C	1.529700	-4.443607	0.724898
C	2.165019	-1.574611	-0.048786
C	-1.278694	-1.862182	1.454276
C	2.726273	-0.718528	-0.894873
C	-3.285840	-1.056875	0.462120
C	4.133244	-0.221577	-0.754159
C	-3.221434	0.273621	-0.248014
C	-4.280024	-1.974900	-0.094803
C	-2.465136	1.272636	0.357340
C	-3.834414	0.500023	-1.469527
C	-2.303365	2.493140	-0.280842
C	-3.688516	1.736956	-2.083737
C	-2.922015	2.729952	-1.504030
C	-0.511615	3.245283	1.056456
C	0.497097	2.382577	0.645388
C	-0.426437	3.908069	2.270421
C	1.593147	2.184797	1.469748
C	0.682600	3.708869	3.079687
C	1.691042	2.843181	2.687152
H	0.183697	-1.656083	-0.904142
H	0.682542	-2.341574	2.075687
H	-0.080414	-4.760737	-1.412249
H	-1.143065	-4.937114	-0.020038
H	-1.297350	-3.539611	-1.080241
H	2.236676	-3.969477	1.404548
H	1.084388	-5.282600	1.260684
H	2.095534	-4.847849	-0.115662
H	2.774791	-1.908375	0.781206
H	-3.528717	-0.907083	1.518502
H	-2.005889	1.099350	1.323796
H	-4.425639	-0.271241	-1.945117
H	-4.168808	1.922069	-3.034977
H	-2.796444	3.689867	-1.987073
H	0.438000	1.878182	-0.311211
H	-1.219908	4.579780	2.570164
H	2.383269	1.520783	1.150669
H	0.751534	4.229645	4.025440
H	2.553418	2.687506	3.320974

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	1.722921
F2	C18	1.333771
F3	C18	1.332296
F4	C18	1.335479
O5	C15	1.344033
O5	C17	1.426522
O6	C15	1.198653
O7	C26	1.370099
O7	C23	1.356946
N8	C20	1.148467
C9	C11	1.509338
C9	C13	1.512251
C9	C10	1.504356
C9	C12	1.510311
C10	C11	1.521328
C10	C14	1.462368
C10	H32	1.083105
C11	H33	1.084201
C11	C15	1.479568
C12	H35	1.091062
C12	H36	1.086041
C12	H34	1.090967
C13	H37	1.089283
C13	H38	1.090541
C13	H39	1.090927
C14	C16	1.328062
C14	H40	1.082639
C16	C18	1.498776
C17	C19	1.509522
C17	H41	1.094244
C17	C20	1.463330
C19	C22	1.385315
C19	C21	1.391571
C21	H42	1.083962
C21	C23	1.386750
C22	C24	1.388720
C22	H43	1.081934
C23	C25	1.391042
C24	C25	1.381892
C24	H44	1.081575
C25	H45	1.081913
C26	C28	1.385731
C26	C27	1.389510
C27	H46	1.083046
C27	C29	1.385645
C28	H47	1.081960
C28	C30	1.387283
C29	H48	1.080286
C29	C31	1.387489
C30	H49	1.081854
C30	C31	1.385805
C31	H50	1.081507

Total SCF energy

	Value	Units
Total Energy	-1928.16227067	Eh
Nuclear Repulsion	3321.70054537	Eh
Electronic Energy	-5249.86281604	Eh
One Electron Energy	-9249.65573185	Eh
Two Electron Energy	3999.79291582	Eh
Potential Energy	-3849.84593895	Eh
Kinetic Energy	1921.68366829	Eh
Virial Ratio	2.00337132
Dispersion correction	-0.029046794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.15551	21.88083	0.72532
y	-11.34517	11.19493	-0.15024
z	12.50032	-12.33524	0.16508
μ [Debye]			1.92894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16227067	Eh
Final Single Point Energy	-1928.19131746
Nuclear Repulsion	3321.70054537	Eh
Dispersion correction	-0.029046794	Eh

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