Cyfluthrin_CONF182_gas

Title:	Cyfluthrin_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454915
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_CONF182_gas
Cl	-4.388504	3.230590	1.636761
Cl	-5.235857	4.708863	-0.688721
F	3.743303	-4.002507	-0.561960
O	1.221176	1.682061	-0.834704
O	0.090117	1.002862	0.971873
O	2.824753	-3.023125	1.815335
N	4.235264	2.989918	-1.232624
C	-2.162333	0.531439	-1.160800
C	-2.444584	1.761702	-0.351217
C	-1.093131	1.600034	-1.017984
C	-2.765191	0.382765	-2.537944
C	-2.045086	-0.783290	-0.427866
C	-3.353162	2.817660	-0.815114
C	0.092733	1.388877	-0.165088
C	-4.204929	3.490802	-0.050549
C	2.445143	1.427270	-0.147759
C	2.837681	-0.024951	-0.256011
C	3.437594	2.308297	-0.766008
C	2.649408	-0.869522	0.831053
C	3.325929	-0.537892	-1.451168
C	2.959611	-2.214904	0.733710
C	3.635424	-1.883320	-1.559631
C	3.451306	-2.708766	-0.469206
C	1.840976	-3.974086	1.815692
C	1.958217	-4.976836	2.768823
C	0.756920	-3.946505	0.950216
C	0.985434	-5.957994	2.848851
C	-0.206670	-4.941533	1.040292
C	-0.100033	-5.950078	1.983388
H	-2.427498	1.605555	0.721240
H	-0.907904	2.188514	-1.909415
H	-2.762198	1.307791	-3.113055
H	-2.207799	-0.356068	-3.115028
H	-3.798315	0.039487	-2.467290
H	-1.672089	-0.678198	0.587564
H	-3.027053	-1.255251	-0.372530
H	-1.381433	-1.465705	-0.963112
H	-3.336451	3.084404	-1.864490
H	2.359165	1.711857	0.905441
H	2.255248	-0.493402	1.766048
H	3.482961	0.110940	-2.303338
H	4.027822	-2.293727	-2.480148
H	2.809351	-4.982253	3.436790
H	0.647031	-3.158000	0.216896
H	1.081181	-6.739038	3.591398
H	-1.050536	-4.918826	0.363379
H	-0.855008	-6.721631	2.046130

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	1.717098
Cl2	C15	1.718647
F3	C23	1.329523
O4	C14	1.344517
O4	C16	1.426502
O5	C14	1.200706
O6	C21	1.356953
O6	C24	1.368263
N7	C18	1.148310
C8	C10	1.518382
C8	C9	1.499546
C8	C12	1.509785
C8	C11	1.510651
C9	H30	1.083899
C9	C10	1.515632
C9	C13	1.468251
C10	C14	1.475904
C10	H31	1.084097
C11	H33	1.090681
C11	H34	1.090952
C11	H32	1.089236
C12	H36	1.090903
C12	H37	1.092069
C12	H35	1.086862
C13	H38	1.082877
C13	C15	1.327850
C16	C18	1.464035
C16	C17	1.508228
C16	H39	1.094355
C17	C19	1.389408
C17	C20	1.389207
C19	C21	1.384108
C19	H40	1.082148
C20	H41	1.082514
C20	C22	1.384821
C21	C23	1.390205
C22	C23	1.379959
C22	H42	1.081555
C24	C25	1.388421
C24	C26	1.387439
C25	H43	1.081960
C25	C27	1.383973
C26	H44	1.082393
C26	C28	1.388056
C27	H45	1.081930
C27	C29	1.388282
C28	C29	1.384906
C28	H46	1.082052
C29	H47	1.081304

Total SCF energy

	Value	Units
Total Energy	-2149.91431341	Eh
Nuclear Repulsion	2911.64800291	Eh
Electronic Energy	-5061.56231632	Eh
One Electron Energy	-8736.14952990	Eh
Two Electron Energy	3674.58721358	Eh
Potential Energy	-4293.43869436	Eh
Kinetic Energy	2143.52438095	Eh
Virial Ratio	2.00298104
Dispersion correction	-0.024514450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41184	-4.38945	-0.97761
y	-26.73911	25.61650	-1.12262
z	-7.01805	6.38753	-0.63053
μ [Debye]			4.10920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91431341	Eh
Final Single Point Energy	-2149.93882786
Nuclear Repulsion	2911.64800291	Eh
Dispersion correction	-0.024514450	Eh

Report data

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