Cyfluthrin_CONF371_octanol

Title:	Cyfluthrin_CONF371_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455141
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_CONF371_octanol
Cl	-2.453984	1.802655	-2.640298
Cl	-5.329187	1.860919	-2.357720
F	4.100089	-3.673912	1.224429
O	0.631965	1.398465	0.243875
O	0.582974	3.543118	-0.361543
O	1.794960	-3.541294	-0.230206
N	2.328783	1.662240	-2.688157
C	-2.068798	3.524427	1.366069
C	-2.371532	3.514675	-0.091495
C	-1.406463	2.488447	0.462774
C	-3.094797	2.968348	2.323799
C	-1.269249	4.668153	1.939901
C	-3.679114	3.069785	-0.622431
C	0.008192	2.576977	0.071762
C	-3.805131	2.344490	-1.724381
C	2.003965	1.338362	-0.111492
C	2.543047	-0.013568	0.279744
C	2.163800	1.536105	-1.558565
C	1.881434	-1.173822	-0.113123
C	3.718723	-0.095358	1.008625
C	2.404582	-2.410000	0.213943
C	4.252315	-1.333963	1.338317
C	3.595616	-2.472446	0.932265
C	1.366887	-4.475161	0.679092
C	1.016092	-4.149024	1.981713
C	1.261319	-5.780966	0.219036
C	0.570283	-5.153111	2.831852
C	0.805860	-6.769619	1.077959
C	0.464602	-6.463683	2.389159
H	-1.899473	4.304610	-0.671273
H	-1.780622	1.477381	0.577645
H	-2.616682	2.637621	3.247569
H	-3.826523	3.734671	2.586846
H	-3.636580	2.116419	1.911076
H	-0.671134	4.336090	2.790881
H	-0.601275	5.133133	1.218016
H	-1.949084	5.442653	2.299241
H	-4.583124	3.375343	-0.108027
H	2.575638	2.123499	0.392497
H	0.963569	-1.131036	-0.687499
H	4.232648	0.805180	1.318805
H	5.174565	-1.411288	1.898867
H	1.078951	-3.129283	2.341595
H	1.536491	-6.017255	-0.801382
H	0.300928	-4.900217	3.849355
H	0.727670	-7.787922	0.718893
H	0.117749	-7.239899	3.058654

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	1.719909
Cl2	C15	1.719798
F3	C23	1.335430
O4	C16	1.418549
O4	C14	1.344472
O5	C14	1.204805
O6	C21	1.359681
O6	C24	1.371925
N7	C18	1.148524
C8	C11	1.509684
C8	C12	1.508864
C8	C9	1.488703
C8	C10	1.525740
C9	H30	1.087649
C9	C13	1.479727
C9	C10	1.513842
C10	H31	1.084179
C10	C14	1.470366
C11	H32	1.091478
C11	H33	1.091727
C11	H34	1.090712
C12	H37	1.091399
C12	H35	1.091867
C12	H36	1.087894
C13	H38	1.084072
C13	C15	1.325227
C16	C18	1.469241
C16	H39	1.094192
C16	C17	1.507113
C17	C20	1.385702
C17	C19	1.392216
C19	H40	1.083612
C19	C21	1.381590
C20	H41	1.082266
C20	C22	1.388366
C21	C23	1.392282
C22	H42	1.082008
C22	C23	1.375600
C24	C26	1.388497
C24	C25	1.387892
C25	H43	1.083207
C25	C27	1.389127
C26	H44	1.082961
C26	C28	1.386588
C27	H45	1.082506
C27	C29	1.387352
C28	H46	1.082582
C28	C29	1.388992
C29	H47	1.082147

Solvation input


CPCM Dielectric	-0.03444198Eh
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	-2149.93774651	Eh
Nuclear Repulsion	2903.25523435	Eh
Electronic Energy	-5053.19298086	Eh
One Electron Energy	-8720.23167633	Eh
Two Electron Energy	3667.03869546	Eh
Potential Energy	-4293.40177672	Eh
Kinetic Energy	2143.46403020	Eh
Virial Ratio	2.00302021
Dispersion correction	-0.023851230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.07878	-2.77112	-0.69234
y	3.30053	-3.13921	0.16133
z	29.64962	-26.16497	3.48465
μ [Debye]			9.03971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93774651	Eh
Final Single Point Energy	-2149.96159774
CPCM Dielectric	-0.03444198	Eh
Nuclear Repulsion	2903.25523435	Eh
Dispersion correction	-0.023851230	Eh

Report data

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