Cyfluthrin_CONF341_gas

Title:	Cyfluthrin_CONF341_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454978
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_CONF341_gas
Cl	-2.707379	3.804321	-2.483145
Cl	-5.281244	4.597256	-1.445864
F	4.353809	-1.284526	2.881535
O	0.106445	0.748596	-1.167570
O	0.852991	2.734126	-0.453921
O	2.295280	-2.745514	2.111813
N	1.202885	-1.472973	-3.369357
C	-1.625264	2.351186	1.473890
C	-1.876168	3.420712	0.462620
C	-1.402504	2.070492	-0.005748
C	-2.805136	1.641087	2.092673
C	-0.451626	2.492733	2.411733
C	-3.247893	3.869518	0.137082
C	-0.037499	1.934848	-0.547878
C	-3.687090	4.062565	-1.099403
C	1.427592	0.410330	-1.572079
C	2.249894	-0.059933	-0.398572
C	1.280976	-0.642593	-2.579864
C	1.871598	-1.217696	0.276777
C	3.332817	0.681949	0.036832
C	2.587100	-1.646224	1.381810
C	4.050893	0.264374	1.149396
C	3.675529	-0.883231	1.808480
C	1.454308	-3.695613	1.588961
C	1.802673	-4.408481	0.449874
C	0.268573	-3.954570	2.255373
C	0.941722	-5.384618	-0.025868
C	-0.579319	-4.942600	1.775453
C	-0.249716	-5.654907	0.632838
H	-1.119315	4.200087	0.414529
H	-2.137439	1.418989	-0.464306
H	-3.637992	1.526240	1.398571
H	-2.515963	0.644572	2.428996
H	-3.170069	2.189541	2.963345
H	-0.064117	1.513613	2.698348
H	0.368815	3.064803	1.985554
H	-0.770217	3.000748	3.323265
H	-3.932693	4.078327	0.950595
H	1.917414	1.264339	-2.050623
H	1.018924	-1.791089	-0.066292
H	3.613936	1.592547	-0.473615
H	4.899675	0.829269	1.509985
H	2.734878	-4.203063	-0.060802
H	0.020217	-3.392003	3.145518
H	1.207320	-5.938448	-0.916221
H	-1.504511	-5.150093	2.296391
H	-0.915991	-6.419483	0.257173

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	1.715012
Cl2	C15	1.716758
F3	C23	1.331371
O4	C16	1.422491
O4	C14	1.346080
O5	C14	1.200269
O6	C21	1.351481
O6	C24	1.372332
N7	C18	1.148446
C8	C10	1.522412
C8	C9	1.493153
C8	C12	1.508977
C8	C11	1.509712
C9	C10	1.505596
C9	C13	1.479538
C9	H30	1.087458
C10	H31	1.083910
C10	C14	1.474972
C11	H33	1.090769
C11	H32	1.090237
C11	H34	1.091809
C12	H37	1.091087
C12	H35	1.091324
C12	H36	1.087206
C13	C15	1.326294
C13	H38	1.083677
C16	C17	1.508127
C16	H39	1.094651
C16	C18	1.464846
C17	C19	1.392702
C17	C20	1.383000
C19	H40	1.083295
C19	C21	1.384441
C20	C22	1.388453
C20	H41	1.081098
C21	C23	1.396024
C22	C23	1.375604
C22	H42	1.081463
C24	C25	1.388185
C24	C26	1.384605
C25	H43	1.082586
C25	C27	1.385789
C26	C28	1.387605
C26	H44	1.081906
C27	H45	1.081665
C27	C29	1.387975
C28	H46	1.081855
C28	C29	1.386214
C29	H47	1.081491

Total SCF energy

	Value	Units
Total Energy	-2149.91225299	Eh
Nuclear Repulsion	2959.53507234	Eh
Electronic Energy	-5109.44732533	Eh
One Electron Energy	-8832.46135133	Eh
Two Electron Energy	3723.01402600	Eh
Potential Energy	-4293.44746130	Eh
Kinetic Energy	2143.53520830	Eh
Virial Ratio	2.00297501
Dispersion correction	-0.025307968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.85341	-4.40056	-0.54715
y	-16.20474	16.44040	0.23566
z	19.62712	-18.39956	1.22755
μ [Debye]			3.46822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91225299	Eh
Final Single Point Energy	-2149.93756096
Nuclear Repulsion	2959.53507234	Eh
Dispersion correction	-0.025307968	Eh

Report data

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