Cyfluthrin_CONF302_gas

Title:	Cyfluthrin_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454959
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_CONF302_gas
Cl	-3.381483	2.412938	-2.218190
Cl	-5.708649	3.837685	-1.278940
F	4.636185	-1.958446	2.526218
O	-0.146044	0.721834	-0.438216
O	0.748835	2.725405	-0.896036
O	2.645563	-3.538458	1.769730
N	-0.183928	-1.770376	-2.632749
C	-1.214065	3.732590	1.317518
C	-1.830821	3.946798	-0.022767
C	-1.299660	2.576267	0.332517
C	-2.119293	3.608192	2.520370
C	0.102860	4.399912	1.629195
C	-3.286191	4.155406	-0.187819
C	-0.122221	2.066211	-0.394639
C	-4.025535	3.547044	-1.105600
C	0.912106	0.066567	-1.132645
C	1.917923	-0.504463	-0.164325
C	0.286344	-0.962821	-1.965036
C	1.788822	-1.797371	0.327353
C	2.962466	0.301756	0.268787
C	2.712358	-2.300034	1.232023
C	3.876236	-0.184972	1.190267
C	3.750531	-1.476439	1.657095
C	2.169914	-4.584926	1.024107
C	1.321206	-5.478790	1.658026
C	2.555695	-4.785129	-0.294972
C	0.856465	-6.585267	0.963585
C	2.072438	-5.888345	-0.980468
C	1.222984	-6.791454	-0.357951
H	-1.211812	4.490085	-0.732918
H	-2.037053	1.820450	0.575372
H	-2.356073	4.593392	2.926751
H	-3.060823	3.109861	2.288180
H	-1.628635	3.036158	3.308758
H	0.673387	3.815462	2.352816
H	0.723838	4.546894	0.749864
H	-0.084124	5.379371	2.072434
H	-3.780957	4.870194	0.459344
H	1.413466	0.771813	-1.801891
H	0.975261	-2.431507	-0.004569
H	3.066168	1.310244	-0.109113
H	4.698296	0.427372	1.535569
H	1.036185	-5.307621	2.687837
H	3.226241	-4.091826	-0.786601
H	0.196147	-7.284270	1.459658
H	2.367594	-6.041575	-2.010019
H	0.850821	-7.650183	-0.899549

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	1.714309
Cl2	C15	1.716797
F3	C23	1.331198
O4	C14	1.345294
O4	C16	1.425233
O5	C14	1.201946
O6	C24	1.370143
O6	C21	1.351771
N7	C18	1.148539
C8	C11	1.510551
C8	C12	1.508891
C8	C9	1.490851
C8	C10	1.521393
C9	C13	1.479480
C9	H30	1.087496
C9	C10	1.512188
C10	C14	1.474882
C10	H31	1.083506
C11	H32	1.091709
C11	H34	1.090653
C11	H33	1.090287
C12	H36	1.086481
C12	H37	1.091221
C12	H35	1.091197
C13	H38	1.083760
C13	C15	1.326294
C16	C17	1.508439
C16	H39	1.093903
C16	C18	1.464272
C17	C19	1.389254
C17	C20	1.388757
C19	H40	1.083597
C19	C21	1.387089
C20	H41	1.081948
C20	C22	1.386003
C21	C23	1.391689
C22	H42	1.081657
C22	C23	1.378991
C24	C26	1.388840
C24	C25	1.386056
C25	H43	1.082149
C25	C27	1.386551
C26	C28	1.385831
C26	H44	1.082590
C27	C29	1.386833
C27	H45	1.081995
C28	H46	1.081930
C28	C29	1.387338
C29	H47	1.081318

Total SCF energy

	Value	Units
Total Energy	-2149.91247651	Eh
Nuclear Repulsion	2895.02582779	Eh
Electronic Energy	-5044.93830430	Eh
One Electron Energy	-8703.53223072	Eh
Two Electron Energy	3658.59392642	Eh
Potential Energy	-4293.42947326	Eh
Kinetic Energy	2143.51699674	Eh
Virial Ratio	2.00298364
Dispersion correction	-0.024273507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.83590	-12.73292	0.10298
y	-1.80306	2.68400	0.88094
z	15.59187	-14.53843	1.05343
μ [Debye]			3.50029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91247651	Eh
Final Single Point Energy	-2149.93675002
Nuclear Repulsion	2895.02582779	Eh
Dispersion correction	-0.024273507	Eh

Report data

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