Cyfluthrin_beta_CONF35_gas

Title:	Cyfluthrin_beta_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455421
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_beta_CONF35_gas
Cl	-4.716632	3.033214	-1.186933
Cl	-5.534211	3.861532	1.451292
F	5.081624	-3.544883	0.239234
O	1.253725	1.378705	0.784088
O	0.139600	1.442797	-1.163492
O	2.485264	-3.480346	-0.180710
N	3.848884	3.401910	1.180559
C	-2.027693	0.111552	0.722086
C	-2.422992	1.497500	0.302066
C	-1.055749	1.265389	0.901803
C	-1.806504	-0.917434	-0.359282
C	-2.594095	-0.480211	1.990228
C	-3.412860	2.287411	1.046357
C	0.132364	1.385413	0.034629
C	-4.416406	2.965258	0.502545
C	2.503132	1.433926	0.112076
C	3.221941	0.103040	0.200261
C	3.258467	2.530237	0.721941
C	2.491968	-1.059899	-0.032442
C	4.582912	0.024157	0.444931
C	3.116847	-2.295668	-0.021526
C	5.216167	-1.212051	0.456540
C	4.487267	-2.354127	0.223878
C	1.299709	-3.566367	-0.856059
C	0.295766	-4.325495	-0.273884
C	1.115417	-2.984274	-2.103441
C	-0.900114	-4.509376	-0.951415
C	-0.090747	-3.163976	-2.762168
C	-1.101530	-3.924711	-2.192407
H	-2.415089	1.659226	-0.769704
H	-0.896639	1.577584	1.928028
H	-2.744326	-1.433840	-0.568711
H	-1.454894	-0.488910	-1.294683
H	-1.086985	-1.674795	-0.040985
H	-2.685678	0.242426	2.800118
H	-3.585287	-0.896864	1.805488
H	-1.953748	-1.287938	2.347174
H	-3.332796	2.328482	2.125571
H	2.345869	1.689583	-0.941673
H	1.428850	-1.017832	-0.228141
H	5.166903	0.914807	0.633992
H	6.277821	-1.287826	0.648372
H	0.463196	-4.778698	0.694305
H	1.904962	-2.403613	-2.562908
H	-1.679600	-5.108772	-0.500320
H	-0.235385	-2.710039	-3.733409
H	-2.037501	-4.064261	-2.715794

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	1.717291
Cl2	C15	1.718405
F3	C23	1.330938
O4	C14	1.348771
O4	C16	1.419742
O5	C14	1.199516
O6	C21	1.351924
O6	C24	1.367127
N7	C18	1.148363
C8	C12	1.509695
C8	C10	1.519313
C8	C9	1.501176
C8	C11	1.509004
C9	C10	1.510931
C9	H30	1.083932
C9	C13	1.468934
C10	H31	1.084398
C10	C14	1.475808
C11	H32	1.090892
C11	H34	1.092070
C11	H33	1.087307
C12	H35	1.089272
C12	H36	1.090958
C12	H37	1.090815
C13	H38	1.082959
C13	C15	1.327521
C16	C17	1.515164
C16	H39	1.095664
C16	C18	1.464365
C17	C19	1.392637
C17	C20	1.385037
C19	H40	1.081798
C19	C21	1.384817
C20	H41	1.081687
C20	C22	1.389013
C21	C23	1.393446
C22	H42	1.081504
C22	C23	1.374687
C24	C26	1.388797
C24	C25	1.386760
C25	H43	1.082042
C25	C27	1.386719
C26	C28	1.386018
C26	H44	1.082432
C27	C29	1.386529
C27	H45	1.081832
C28	C29	1.387454
C28	H46	1.081799
C29	H47	1.081411

Total SCF energy

	Value	Units
Total Energy	-2149.91287958	Eh
Nuclear Repulsion	2965.51892977	Eh
Electronic Energy	-5115.43180935	Eh
One Electron Energy	-8843.71868162	Eh
Two Electron Energy	3728.28687227	Eh
Potential Energy	-4293.42833437	Eh
Kinetic Energy	2143.51545479	Eh
Virial Ratio	2.00298455
Dispersion correction	-0.026891507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46102	-4.27429	-0.81327
y	-23.20113	21.81470	-1.38643
z	-0.87863	0.80861	-0.07001
μ [Debye]			4.08945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91287958	Eh
Final Single Point Energy	-2149.93977108
Nuclear Repulsion	2965.51892977	Eh
Dispersion correction	-0.026891507	Eh

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