Cyfluthrin_CONF31_gas

Title:	Cyfluthrin_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454961
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_CONF31_gas
Cl	-5.192543	1.477965	0.598816
Cl	-5.554124	4.273187	-0.018208
F	4.303570	-2.841961	-2.088202
O	1.241156	1.986064	0.356872
O	-0.192070	0.307664	0.725279
O	2.963485	-3.491798	0.092430
N	4.033064	3.056080	1.758383
C	-1.528297	1.550502	-1.848070
C	-2.325707	1.862961	-0.615428
C	-0.843388	2.162901	-0.640579
C	-1.649149	2.440010	-3.062284
C	-1.311161	0.098956	-2.199963
C	-3.280267	2.977812	-0.556818
C	0.058080	1.365265	0.214569
C	-4.507981	2.910311	-0.056565
C	2.243847	1.277549	1.081300
C	2.848160	0.174815	0.248658
C	3.240372	2.284201	1.451688
C	2.623405	-1.147499	0.603676
C	3.574017	0.478433	-0.895474
C	3.106839	-2.178087	-0.189152
C	4.074423	-0.543645	-1.684064
C	3.832602	-1.855223	-1.331071
C	1.839517	-3.969093	0.708835
C	0.570448	-3.456728	0.472861
C	2.018635	-5.052084	1.557005
C	-0.518640	-4.035239	1.107359
C	0.919069	-5.626718	2.173120
C	-0.353440	-5.118664	1.956632
H	-2.592465	0.995048	-0.023373
H	-0.549076	3.200164	-0.756439
H	-0.779509	2.317284	-3.709149
H	-2.535338	2.176102	-3.641358
H	-1.721661	3.498180	-2.814136
H	-1.309201	-0.553897	-1.330691
H	-2.109391	-0.237187	-2.863298
H	-0.364820	-0.034970	-2.727169
H	-2.969774	3.941267	-0.941863
H	1.828001	0.861375	2.004503
H	2.049233	-1.378214	1.491560
H	3.759056	1.507736	-1.174474
H	4.647426	-0.331220	-2.576436
H	0.421942	-2.613917	-0.189485
H	3.015132	-5.439829	1.722261
H	-1.505974	-3.630591	0.929467
H	1.062017	-6.472714	2.832048
H	-1.209364	-5.563835	2.445018

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	1.717488
Cl2	C15	1.718522
F3	C23	1.329929
O4	C14	1.343618
O4	C16	1.425545
O5	C14	1.200800
O6	C21	1.351176
O6	C24	1.367871
N7	C18	1.148137
C8	C11	1.510015
C8	C10	1.517289
C8	C9	1.500966
C8	C12	1.509292
C9	C13	1.468847
C9	C10	1.512569
C9	H30	1.083957
C10	C14	1.476532
C10	H31	1.084416
C11	H34	1.089293
C11	H32	1.090766
C11	H33	1.091011
C12	H37	1.091533
C12	H35	1.087131
C12	H36	1.090952
C13	C15	1.327438
C13	H38	1.083010
C16	H39	1.094729
C16	C18	1.464103
C16	C17	1.508148
C17	C20	1.388557
C17	C19	1.387468
C19	H40	1.082239
C19	C21	1.387226
C20	H41	1.082379
C20	C22	1.384530
C21	C23	1.391026
C22	H42	1.081566
C22	C23	1.379608
C24	C25	1.388790
C24	C26	1.387208
C25	H43	1.082168
C25	C27	1.386858
C26	H44	1.081971
C26	C28	1.385225
C27	C29	1.386494
C27	H45	1.081764
C28	H46	1.081818
C28	C29	1.387179
C29	H47	1.081344

Total SCF energy

	Value	Units
Total Energy	-2149.91361641	Eh
Nuclear Repulsion	2929.06045162	Eh
Electronic Energy	-5078.97406802	Eh
One Electron Energy	-8771.01639325	Eh
Two Electron Energy	3692.04232523	Eh
Potential Energy	-4293.44525470	Eh
Kinetic Energy	2143.53163830	Eh
Virial Ratio	2.00297732
Dispersion correction	-0.024772911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.82118	-10.60311	-0.78193
y	-12.51323	12.17268	-0.34055
z	-9.28269	8.41606	-0.86663
μ [Debye]			3.09061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91361641	Eh
Final Single Point Energy	-2149.93838932
Nuclear Repulsion	2929.06045162	Eh
Dispersion correction	-0.024772911	Eh

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