Cyfluthrin_CONF184_octanol

Title:	Cyfluthrin_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455072
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_CONF184_octanol
Cl	-4.356917	4.235628	-2.205096
Cl	-6.361045	2.709014	-0.801563
F	4.977656	-2.750594	2.457535
O	0.575708	0.838353	-0.028327
O	0.229714	2.619496	-1.330831
O	2.559437	-3.617535	1.760051
N	1.245147	-0.597107	-3.002702
C	-1.586121	3.294344	1.228951
C	-2.375728	3.100544	-0.034464
C	-1.356329	2.059985	0.377756
C	-2.235238	3.061768	2.571346
C	-0.564768	4.403952	1.250236
C	-3.800244	2.748369	-0.021551
C	-0.133089	1.907797	-0.431362
C	-4.705673	3.179625	-0.890909
C	1.787480	0.565272	-0.721447
C	2.639616	-0.334238	0.133197
C	1.471798	-0.076223	-2.004307
C	2.172670	-1.585480	0.520508
C	3.890913	0.102451	0.542228
C	2.965559	-2.403965	1.306138
C	4.687302	-0.709918	1.335181
C	4.220120	-1.952272	1.701859
C	2.011344	-4.524013	0.888350
C	2.418897	-4.628709	-0.435171
C	1.051490	-5.381368	1.407224
C	1.845216	-5.602042	-1.241448
C	0.495812	-6.355302	0.590960
C	0.884116	-6.467028	-0.737195
H	-2.060470	3.732945	-0.856418
H	-1.733091	1.135912	0.802230
H	-2.824058	3.931967	2.867475
H	-2.891110	2.192072	2.586945
H	-1.471678	2.904005	3.334895
H	0.268668	4.150509	1.908253
H	-0.159956	4.637245	0.267153
H	-1.023095	5.315965	1.636629
H	-4.152504	2.077563	0.752844
H	2.333848	1.486973	-0.939566
H	1.193415	-1.931644	0.209161
H	4.252791	1.077938	0.244816
H	5.666835	-0.383215	1.658651
H	3.176248	-3.970662	-0.842421
H	0.746671	-5.288308	2.442061
H	2.161252	-5.684058	-2.273369
H	-0.251406	-7.024463	0.997715
H	0.443664	-7.223532	-1.373116

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	1.721587
Cl2	C15	1.723286
F3	C23	1.335000
O4	C16	1.422456
O4	C14	1.344820
O5	C14	1.202990
O6	C24	1.371849
O6	C21	1.357838
N7	C18	1.148688
C8	C11	1.509128
C8	C12	1.508259
C8	C9	1.502416
C8	C10	1.516898
C9	H30	1.083941
C9	C10	1.513890
C9	C13	1.467460
C10	H31	1.084453
C10	C14	1.474500
C11	H34	1.091293
C11	H32	1.091626
C11	H33	1.089395
C12	H37	1.091389
C12	H35	1.091712
C12	H36	1.088462
C13	H38	1.083400
C13	C15	1.327240
C16	H39	1.093447
C16	C17	1.505214
C16	C18	1.468639
C17	C20	1.386992
C17	C19	1.390559
C19	H40	1.084300
C19	C21	1.384126
C20	H41	1.082120
C20	C22	1.386706
C21	C23	1.390879
C22	C23	1.377010
C22	H42	1.082059
C24	C26	1.387663
C24	C25	1.388801
C25	H43	1.082801
C25	C27	1.388009
C26	H44	1.082803
C26	C28	1.386944
C27	H45	1.082343
C27	C29	1.387871
C28	H46	1.082387
C28	C29	1.388257
C29	H47	1.081985

Solvation input


CPCM Dielectric	-0.03418952Eh
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	-2149.93989915	Eh
Nuclear Repulsion	2834.72835907	Eh
Electronic Energy	-4984.66825822	Eh
One Electron Energy	-8582.68372585	Eh
Two Electron Energy	3598.01546763	Eh
Potential Energy	-4293.40068838	Eh
Kinetic Energy	2143.46078924	Eh
Virial Ratio	2.00302273
Dispersion correction	-0.022713183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.91868	-13.31015	0.60852
y	-5.61477	6.10369	0.48892
z	14.15502	-11.84338	2.31164
μ [Debye]			6.20169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93989915	Eh
Final Single Point Energy	-2149.96261233
CPCM Dielectric	-0.03418952	Eh
Nuclear Repulsion	2834.72835907	Eh
Dispersion correction	-0.022713183	Eh

Report data

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