Cyhalothrin_CONF243_gas

Title:	Cyhalothrin_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455764
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_CONF243_gas
Cl	3.027846	-4.671395	1.056240
F	5.414431	-5.095460	-0.746936
F	4.480885	-4.316681	-2.524327
F	3.659719	-6.045576	-1.539789
O	-1.103861	-0.472921	-1.272161
O	-0.647957	-1.144721	0.817892
O	-2.713525	3.275329	2.275204
N	-3.832268	-1.192519	-2.996386
C	2.276596	-0.413274	-0.050016
C	2.073852	-1.901950	-0.079496
C	1.101456	-0.993588	-0.806489
C	2.074453	0.292999	1.268568
C	3.360944	0.216305	-0.892511
C	2.927064	-2.792227	-0.869678
C	-0.282417	-0.893619	-0.297828
C	3.376312	-3.980039	-0.481947
C	-2.482931	-0.298215	-0.945855
C	4.238866	-4.864140	-1.331662
C	-2.774051	1.151547	-0.644494
C	-3.231966	-0.798378	-2.100162
C	-2.635714	1.593229	0.663270
C	-3.118894	2.043938	-1.652480
C	-2.848657	2.932790	0.968571
C	-3.335787	3.373134	-1.334192
C	-3.205832	3.829454	-0.031398
C	-2.680140	4.600513	2.621962
C	-3.750548	5.132519	3.321555
C	-1.575736	5.381065	2.309592
C	-3.711868	6.462365	3.715670
C	-1.551508	6.709898	2.701624
C	-2.618264	7.255089	3.402777
H	1.689965	-2.322278	0.842675
H	1.183181	-0.953791	-1.886875
H	3.021327	0.329735	1.809182
H	1.745188	1.320998	1.107445
H	1.345909	-0.196605	1.909040
H	3.459974	-0.234477	-1.879199
H	3.149440	1.275639	-1.042973
H	4.327659	0.136710	-0.393347
H	3.211369	-2.461615	-1.860835
H	-2.747766	-0.917095	-0.083702
H	-2.362422	0.906184	1.454365
H	-3.233869	1.707197	-2.674393
H	-3.618542	4.070964	-2.110716
H	-3.390917	4.870760	0.194472
H	-4.599995	4.505903	3.559529
H	-0.743320	4.949833	1.768244
H	-4.544838	6.879515	4.265648
H	-0.691989	7.321197	2.460528
H	-2.593630	8.292193	3.708595

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	1.722040
F2	C18	1.333179
F3	C18	1.334442
F4	C18	1.332111
O5	C17	1.427877
O5	C15	1.342044
O6	C15	1.200626
O7	C23	1.357528
O7	C26	1.370207
N8	C20	1.148446
C9	C12	1.509419
C9	C13	1.510622
C9	C10	1.502708
C9	C11	1.513265
C10	H32	1.083718
C10	C11	1.516309
C10	C14	1.464565
C11	H33	1.084203
C11	C15	1.477780
C12	H35	1.091402
C12	H34	1.090955
C12	H36	1.086597
C13	H39	1.090889
C13	H37	1.089295
C13	H38	1.090670
C14	H40	1.082832
C14	C16	1.327801
C16	C18	1.499216
C17	C19	1.509099
C17	C20	1.464118
C17	H41	1.093827
C19	C21	1.387252
C19	C22	1.389717
C21	H42	1.082844
C21	C23	1.390315
C22	C24	1.383876
C22	H43	1.082091
C23	C25	1.389791
C24	H44	1.081622
C24	C25	1.386502
C25	H45	1.081477
C26	C27	1.385003
C26	C28	1.388000
C27	C29	1.387557
C27	H46	1.082053
C28	H47	1.082560
C28	C30	1.385667
C29	C31	1.386464
C29	H48	1.081817
C30	C31	1.388098
C30	H49	1.081937
C31	H50	1.081534

Total SCF energy

	Value	Units
Total Energy	-1928.16614382	Eh
Nuclear Repulsion	3023.14295937	Eh
Electronic Energy	-4951.30910319	Eh
One Electron Energy	-8652.95030972	Eh
Two Electron Energy	3701.64120653	Eh
Potential Energy	-3849.84927350	Eh
Kinetic Energy	1921.68312968	Eh
Virial Ratio	2.00337361
Dispersion correction	-0.023838518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.18626	22.63226	0.44600
y	57.67517	-55.02970	2.64547
z	11.73515	-11.02711	0.70804
μ [Debye]			7.05264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16614382	Eh
Final Single Point Energy	-1928.18998233
Nuclear Repulsion	3023.14295937	Eh
Dispersion correction	-0.023838518	Eh

Report data

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