Cyfluthrin_CONF188_gas

Title:	Cyfluthrin_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454917
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_CONF188_gas
Cl	-3.364743	5.708332	0.043665
Cl	-5.232793	4.834368	-1.974176
F	3.936180	-3.147459	2.389646
O	0.475433	0.625461	-1.203390
O	0.629796	2.268878	0.309892
O	3.085229	-4.029504	-0.044098
N	2.455713	-0.061281	-3.761243
C	-2.378499	1.567761	0.825903
C	-2.285068	2.770735	-0.064632
C	-1.519407	1.512586	-0.423840
C	-3.630874	0.723650	0.800297
C	-1.752038	1.651005	2.196160
C	-3.400881	3.198223	-0.921404
C	-0.044489	1.540213	-0.366477
C	-3.922879	4.418603	-0.943143
C	1.898162	0.555959	-1.285241
C	2.461118	-0.447861	-0.311138
C	2.199138	0.207241	-2.674662
C	2.484170	-1.804322	-0.616814
C	2.930574	-0.013936	0.921817
C	2.987889	-2.718282	0.290720
C	3.428540	-0.923790	1.841847
C	3.455253	-2.264418	1.519830
C	2.209337	-4.930151	0.494939
C	1.081188	-4.565511	1.215376
C	2.491184	-6.268982	0.255054
C	0.239490	-5.556746	1.702269
C	1.638502	-7.243228	0.742719
C	0.509182	-6.895184	1.471872
H	-1.668892	3.572030	0.327844
H	-1.921911	0.912813	-1.232517
H	-4.047010	0.602925	-0.199102
H	-3.423050	-0.274183	1.188837
H	-4.403420	1.171827	1.426765
H	-0.895152	2.318054	2.235548
H	-2.492482	2.017555	2.908801
H	-1.428455	0.665017	2.534558
H	-3.844279	2.471199	-1.590624
H	2.335571	1.539266	-1.088429
H	2.137196	-2.169864	-1.576077
H	2.908201	1.038031	1.171348
H	3.804855	-0.596332	2.801506
H	0.843427	-3.525279	1.395639
H	3.373777	-6.535105	-0.311349
H	-0.638088	-5.270118	2.266552
H	1.861546	-8.284762	0.552538
H	-0.152367	-7.660293	1.854006

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	1.717180
Cl2	C15	1.718070
F3	C23	1.329523
O4	C14	1.344438
O4	C16	1.426775
O5	C14	1.201286
O6	C21	1.356791
O6	C24	1.367082
N7	C18	1.148300
C8	C12	1.508969
C8	C9	1.499643
C8	C11	1.510504
C8	C10	1.517544
C9	C13	1.470321
C9	H30	1.084336
C9	C10	1.515984
C10	C14	1.476292
C10	H31	1.084295
C11	H33	1.090791
C11	H32	1.089285
C11	H34	1.090941
C12	H35	1.086628
C12	H36	1.091088
C12	H37	1.091509
C13	H38	1.083061
C13	C15	1.327510
C16	C17	1.507797
C16	H39	1.094054
C16	C18	1.463790
C17	C20	1.388833
C17	C19	1.390667
C19	H40	1.083604
C19	C21	1.382994
C20	C22	1.386456
C20	H41	1.081388
C21	C23	1.391091
C22	H42	1.081567
C22	C23	1.379018
C24	C26	1.389047
C24	C25	1.387340
C25	H43	1.082177
C25	C27	1.388549
C26	H44	1.081945
C26	C28	1.383488
C27	C29	1.384642
C27	H45	1.081995
C28	C29	1.388583
C28	H46	1.081994
C29	H47	1.081233

Total SCF energy

	Value	Units
Total Energy	-2149.91450577	Eh
Nuclear Repulsion	2848.60679230	Eh
Electronic Energy	-4998.52129807	Eh
One Electron Energy	-8610.06779498	Eh
Two Electron Energy	3611.54649691	Eh
Potential Energy	-4293.43207750	Eh
Kinetic Energy	2143.51757173	Eh
Virial Ratio	2.00298432
Dispersion correction	-0.023231583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88953	-1.72482	-0.83529
y	-27.24586	26.88061	-0.36524
z	13.97319	-12.59073	1.38246
μ [Debye]			4.20921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91450577	Eh
Final Single Point Energy	-2149.93773735
Nuclear Repulsion	2848.6067923	Eh
Dispersion correction	-0.023231583	Eh

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