Cyfluthrin_CONF271_gas

Title:	Cyfluthrin_CONF271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454945
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_CONF271_gas
Cl	-2.970704	3.113596	-2.479744
Cl	-5.425490	4.213588	-1.436789
F	4.293385	-1.762766	2.771897
O	-0.060210	0.545753	-0.984405
O	0.815022	2.551738	-0.516144
O	2.210215	-3.208497	1.986556
N	0.733629	-1.725728	-3.274586
C	-1.518846	2.613230	1.578256
C	-1.860634	3.451279	0.391387
C	-1.413345	2.027868	0.176757
C	-2.640233	2.053951	2.420691
C	-0.280085	2.942422	2.374341
C	-3.255445	3.837472	0.084087
C	-0.106368	1.783241	-0.458796
C	-3.807760	3.734926	-1.117518
C	1.202099	0.123737	-1.489547
C	2.069992	-0.401797	-0.374681
C	0.917075	-0.909507	-2.487615
C	1.730641	-1.595914	0.252338
C	3.156162	0.334776	0.070016
C	2.486923	-2.070173	1.310823
C	3.910256	-0.124923	1.139809
C	3.573818	-1.315049	1.746512
C	1.683855	-4.283006	1.318155
C	0.658092	-4.975671	1.941219
C	2.179316	-4.700942	0.089966
C	0.123420	-6.097972	1.326851
C	1.626316	-5.816685	-0.518183
C	0.598987	-6.519295	0.094533
H	-1.115101	4.196702	0.124484
H	-2.180285	1.305490	-0.076752
H	-3.522819	1.802972	1.831821
H	-2.315336	1.147649	2.933303
H	-2.942650	2.773614	3.184021
H	-0.535589	3.639835	3.173985
H	0.132037	2.045517	2.839767
H	0.503121	3.399089	1.775016
H	-3.860953	4.258220	0.878435
H	1.708949	0.948636	-1.999634
H	0.878284	-2.170208	-0.091582
H	3.410789	1.273200	-0.402698
H	4.761764	0.434209	1.503137
H	0.289239	-4.637424	2.900452
H	2.985948	-4.164136	-0.392582
H	-0.676058	-6.640051	1.814028
H	2.007149	-6.137990	-1.478294
H	0.173332	-7.389339	-0.386281

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	1.715335
Cl2	C15	1.717004
F3	C23	1.330279
O4	C14	1.345278
O4	C16	1.423619
O5	C14	1.201181
O6	C21	1.352392
O6	C24	1.370542
N7	C18	1.148561
C8	C11	1.509966
C8	C9	1.492583
C8	C12	1.508856
C8	C10	1.522491
C9	C13	1.479553
C9	H30	1.087526
C9	C10	1.507393
C10	C14	1.473757
C10	H31	1.083648
C11	H34	1.091807
C11	H32	1.090283
C11	H33	1.090739
C12	H37	1.086806
C12	H35	1.091374
C12	H36	1.091286
C13	C15	1.326432
C13	H38	1.083816
C16	C17	1.507432
C16	H39	1.094324
C16	C18	1.464572
C17	C20	1.385662
C17	C19	1.390765
C19	C21	1.384657
C19	H40	1.083793
C20	C22	1.387241
C20	H41	1.081172
C21	C23	1.393333
C22	C23	1.377563
C22	H42	1.081527
C24	C25	1.385707
C24	C26	1.388741
C25	C27	1.386680
C25	H43	1.081939
C26	H44	1.082436
C26	C28	1.385834
C27	H45	1.081830
C27	C29	1.386465
C28	C29	1.387259
C28	H46	1.081704
C29	H47	1.081361

Total SCF energy

	Value	Units
Total Energy	-2149.91256540	Eh
Nuclear Repulsion	2933.54920869	Eh
Electronic Energy	-5083.46177409	Eh
One Electron Energy	-8780.51751936	Eh
Two Electron Energy	3697.05574527	Eh
Potential Energy	-4293.45260209	Eh
Kinetic Energy	2143.54003669	Eh
Virial Ratio	2.00297290
Dispersion correction	-0.024823383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.86231	-8.10492	-0.24262
y	-12.04766	12.54953	0.50187
z	19.30285	-18.09231	1.21055
μ [Debye]			3.38752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9125654	Eh
Final Single Point Energy	-2149.93738878
Nuclear Repulsion	2933.54920869	Eh
Dispersion correction	-0.024823383	Eh

Report data

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