Cyfluthrin_CONF26_gas

Title:	Cyfluthrin_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454941
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF26_gas
Cl	-4.854939	1.853624	1.344888
Cl	-5.446904	4.262562	-0.123657
F	4.192842	-3.187855	-1.871546
O	1.268835	1.924479	0.056027
O	-0.096617	0.332081	0.836039
O	2.920694	-3.500905	0.451508
N	4.128795	3.260286	1.019407
C	-1.689336	1.045922	-1.769433
C	-2.363551	1.638253	-0.567747
C	-0.886490	1.890847	-0.798370
C	-1.909258	1.648938	-3.136793
C	-1.517665	-0.453428	-1.812534
C	-3.310103	2.755729	-0.669276
C	0.092045	1.278871	0.122237
C	-4.387931	2.925570	0.087322
C	2.345580	1.363185	0.804208
C	2.912514	0.147940	0.114189
C	3.336871	2.434679	0.919398
C	2.667533	-1.111347	0.641026
C	3.617050	0.278196	-1.076582
C	3.102566	-2.247203	-0.025701
C	4.065514	-0.849164	-1.742284
C	3.792586	-2.099037	-1.221880
C	1.687927	-3.887439	0.901896
C	0.503503	-3.371733	0.393318
C	1.668481	-4.869539	1.881687
C	-0.704638	-3.844809	0.882513
C	0.453043	-5.338834	2.352274
C	-0.738877	-4.826999	1.859880
H	-2.569275	0.928689	0.225422
H	-0.606096	2.871586	-1.165647
H	-1.099046	1.360925	-3.808009
H	-2.844073	1.289243	-3.569126
H	-1.945113	2.737502	-3.127561
H	-1.464913	-0.903218	-0.823855
H	-2.364481	-0.900355	-2.335272
H	-0.612589	-0.726177	-2.359221
H	-3.128999	3.513736	-1.421109
H	2.015569	1.100338	1.814240
H	2.111507	-1.217871	1.563658
H	3.826159	1.257216	-1.488298
H	4.616956	-0.767266	-2.669059
H	0.511776	-2.607078	-0.372116
H	2.602115	-5.260873	2.263646
H	-1.626859	-3.438307	0.488803
H	0.440627	-6.105747	3.115268
H	-1.685730	-5.190645	2.234450

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	C15	1.717160
Cl2	C15	1.718570
F3	C23	1.329585
O4	C14	1.343885
O4	C16	1.426256
O5	C14	1.200632
O6	C24	1.368200
O6	C21	1.353726
N7	C18	1.148378
C8	C12	1.509761
C8	C10	1.517044
C8	C11	1.510519
C8	C9	1.499824
C9	C10	1.516146
C9	C13	1.467999
C9	H30	1.083937
C10	C14	1.476334
C10	H31	1.084141
C11	H33	1.090950
C11	H32	1.090837
C11	H34	1.089193
C12	H37	1.091980
C12	H35	1.087465
C12	H36	1.090915
C13	C15	1.327780
C13	H38	1.082879
C16	C17	1.508098
C16	H39	1.094605
C16	C18	1.464249
C17	C19	1.386859
C17	C20	1.389703
C19	H40	1.082480
C19	C21	1.387064
C20	H41	1.082459
C20	C22	1.383915
C21	C23	1.388857
C22	H42	1.081530
C22	C23	1.381120
C24	C26	1.387404
C24	C25	1.388332
C25	H43	1.081968
C25	C27	1.386621
C26	H44	1.081992
C26	C28	1.385272
C27	C29	1.386043
C27	H45	1.082009
C28	H46	1.081882
C28	C29	1.387480
C29	H47	1.081236

Total SCF energy

	Value	Units
Total Energy	-2149.91322617	Eh
Nuclear Repulsion	2950.23742426	Eh
Electronic Energy	-5100.15065043	Eh
One Electron Energy	-8813.32581655	Eh
Two Electron Energy	3713.17516612	Eh
Potential Energy	-4293.44392275	Eh
Kinetic Energy	2143.53069659	Eh
Virial Ratio	2.00297758
Dispersion correction	-0.025532507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84227	-7.71790	-0.87563
y	-16.07204	15.56011	-0.51193
z	-10.90237	10.00713	-0.89524
μ [Debye]			3.43872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91322617	Eh
Final Single Point Energy	-2149.93875867
Nuclear Repulsion	2950.23742426	Eh
Dispersion correction	-0.025532507	Eh

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