Cyfluthrin_CONF59_octanol

Title:	Cyfluthrin_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455164
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_CONF59_octanol
Cl	-3.034740	5.367886	1.403392
Cl	-4.871798	5.630307	-0.805295
F	2.847456	-3.053337	2.559497
O	0.712855	1.064487	-1.653425
O	0.712432	2.159783	0.293780
O	0.800892	-3.377041	0.779048
N	2.942899	-0.147731	-3.762135
C	-2.322628	1.168295	0.038581
C	-2.194332	2.667218	0.019337
C	-1.339115	1.833975	-0.906373
C	-3.514122	0.501006	-0.604127
C	-1.828763	0.439622	1.264201
C	-3.233895	3.526834	-0.559661
C	0.109853	1.737068	-0.657441
C	-3.653211	4.676904	-0.047230
C	2.088029	0.762535	-1.466679
C	2.305082	-0.272787	-0.387468
C	2.547266	0.256460	-2.762941
C	1.477766	-1.389113	-0.325868
C	3.326004	-0.108936	0.535239
C	1.659563	-2.326754	0.673273
C	3.525473	-1.054934	1.530489
C	2.685616	-2.143732	1.595327
C	1.279161	-4.654129	0.635185
C	0.489574	-5.667588	1.162881
C	2.463689	-4.948141	-0.026230
C	0.898335	-6.985771	1.034910
C	2.862449	-6.273984	-0.138316
C	2.089071	-7.296712	0.390345
H	-1.667150	3.080668	0.871655
H	-1.621893	1.803810	-1.952977
H	-3.291441	-0.548255	-0.806179
H	-4.376585	0.533021	0.064475
H	-3.805053	0.957314	-1.549493
H	-1.021499	0.955886	1.780639
H	-2.648258	0.327368	1.976816
H	-1.478498	-0.562328	1.006071
H	-3.699136	3.208335	-1.484873
H	2.666888	1.665504	-1.244429
H	0.677883	-1.539908	-1.041536
H	3.968118	0.761122	0.491038
H	4.314217	-0.936162	2.261974
H	-0.435219	-5.422912	1.670622
H	3.076334	-4.167349	-0.459788
H	0.282812	-7.773688	1.449690
H	3.789148	-6.502087	-0.649262
H	2.409146	-8.326310	0.299840

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	1.721705
Cl2	C15	1.722961
F3	C23	1.335364
O4	C16	1.420265
O4	C14	1.344604
O5	C14	1.202751
O6	C24	1.371274
O6	C21	1.360738
N7	C18	1.148166
C8	C9	1.504527
C8	C10	1.517684
C8	C11	1.509307
C8	C12	1.508977
C9	C13	1.467947
C9	H30	1.084116
C9	C10	1.510837
C10	H31	1.084552
C10	C14	1.473386
C11	H34	1.089300
C11	H32	1.091495
C11	H33	1.091740
C12	H35	1.088537
C12	H36	1.091784
C12	H37	1.092346
C13	C15	1.327054
C13	H38	1.083470
C16	C17	1.511192
C16	C18	1.465369
C16	H39	1.095366
C17	C20	1.385827
C17	C19	1.390838
C19	C21	1.382210
C19	H40	1.083851
C20	C22	1.387524
C20	H41	1.082250
C21	C23	1.391569
C22	C23	1.376606
C22	H42	1.082263
C24	C26	1.388171
C24	C25	1.388888
C25	H43	1.083009
C25	C27	1.386026
C26	C28	1.389040
C26	H44	1.083025
C27	C29	1.389245
C27	H45	1.082462
C28	C29	1.386928
C28	H46	1.082528
C29	H47	1.081994

Solvation input


CPCM Dielectric	-0.03304126Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93905260	Eh
Nuclear Repulsion	2893.27033801	Eh
Electronic Energy	-5043.20939061	Eh
One Electron Energy	-8699.68994518	Eh
Two Electron Energy	3656.48055457	Eh
Potential Energy	-4293.39845492	Eh
Kinetic Energy	2143.45940232	Eh
Virial Ratio	2.00302299
Dispersion correction	-0.024680222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69199	-5.98539	-0.29340
y	-32.96480	32.35227	-0.61254
z	-1.37654	1.76037	0.38383
μ [Debye]			1.98295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9390526	Eh
Final Single Point Energy	-2149.96373282
CPCM Dielectric	-0.03304126	Eh
Nuclear Repulsion	2893.27033801	Eh
Dispersion correction	-0.024680222	Eh

Report data

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