Cyfluthrin_CONF24_water

Title:	Cyfluthrin_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455236
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_CONF24_water
Cl	-5.002012	2.289541	1.079154
Cl	-5.347753	4.392033	-0.864154
F	4.340141	-3.283476	-1.597651
O	1.238968	1.851225	-0.142536
O	-0.121631	0.506739	1.021847
O	3.007358	-3.431208	0.715464
N	4.055966	3.400382	0.667859
C	-1.820594	0.644081	-1.599676
C	-2.418183	1.569392	-0.580742
C	-0.939493	1.668853	-0.906652
C	-2.065768	0.878744	-3.070420
C	-1.729580	-0.820590	-1.246546
C	-3.286584	2.687938	-0.966575
C	0.052596	1.264290	0.100175
C	-4.388620	3.064066	-0.330523
C	2.344691	1.427602	0.654961
C	2.954224	0.177548	0.076434
C	3.291035	2.542207	0.647589
C	2.731646	-1.035355	0.710680
C	3.658627	0.222543	-1.122123
C	3.192883	-2.210434	0.138466
C	4.145335	-0.944864	-1.683650
C	3.896078	-2.147656	-1.054781
C	1.740780	-3.771397	1.136366
C	1.651923	-4.576487	2.261928
C	0.600022	-3.369360	0.453353
C	0.403165	-4.985962	2.706958
C	-0.641859	-3.780345	0.916637
C	-0.748274	-4.585871	2.042246
H	-2.643216	1.104032	0.372223
H	-0.638929	2.504932	-1.527482
H	-1.315697	0.351281	-3.661377
H	-3.045207	0.493172	-3.358125
H	-2.021010	1.929972	-3.351501
H	-0.844557	-1.275656	-1.694962
H	-1.704068	-1.005907	-0.175795
H	-2.603064	-1.338925	-1.645543
H	-3.010318	3.262496	-1.842799
H	2.046556	1.265498	1.694820
H	2.191928	-1.072043	1.648750
H	3.838338	1.163538	-1.626725
H	4.700125	-0.926229	-2.612203
H	2.550976	-4.880424	2.782680
H	0.666410	-2.750560	-0.432716
H	0.333825	-5.614419	3.585009
H	-1.531436	-3.468224	0.384790
H	-1.720353	-4.900824	2.396831

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	1.721432
Cl2	C15	1.722845
F3	C23	1.334911
O4	C14	1.345689
O4	C16	1.427614
O5	C14	1.205702
O6	C24	1.377355
O6	C21	1.362951
N7	C18	1.149780
C8	C10	1.518808
C8	C11	1.509392
C8	C9	1.500513
C8	C12	1.509386
C9	C10	1.517443
C9	H30	1.084132
C9	C13	1.467696
C10	C14	1.470242
C10	H31	1.083880
C11	H34	1.089078
C11	H33	1.091211
C11	H32	1.090896
C12	H36	1.086969
C12	H35	1.091525
C12	H37	1.091258
C13	H38	1.083609
C13	C15	1.326845
C16	C17	1.506273
C16	H39	1.093832
C16	C18	1.462178
C17	C19	1.386702
C17	C20	1.390952
C19	H40	1.082874
C19	C21	1.385994
C20	H41	1.082770
C20	C22	1.383848
C21	C23	1.386457
C22	H42	1.081827
C22	C23	1.379969
C24	C25	1.386707
C24	C26	1.389053
C25	H43	1.082523
C25	C27	1.387486
C26	H44	1.082792
C26	C28	1.387735
C27	H45	1.082007
C27	C29	1.388426
C28	C29	1.388233
C28	H46	1.082418
C29	H47	1.081602

Solvation input


CPCM Dielectric	-0.03781294Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92510416	Eh
Nuclear Repulsion	2950.31784166	Eh
Electronic Energy	-5100.24294582	Eh
One Electron Energy	-8813.34436000	Eh
Two Electron Energy	3713.10141418	Eh
Potential Energy	-4293.38157502	Eh
Kinetic Energy	2143.45647086	Eh
Virial Ratio	2.00301785
Dispersion correction	-0.025870297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95269	-6.92206	-0.96938
y	-20.03768	19.28848	-0.74920
z	-7.11309	5.79614	-1.31695
μ [Debye]			4.57195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92510416	Eh
Final Single Point Energy	-2149.95097446
CPCM Dielectric	-0.03781294	Eh
Nuclear Repulsion	2950.31784166	Eh
Dispersion correction	-0.025870297	Eh

Report data

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