Cyfluthrin_CONF33_octanol

Title:	Cyfluthrin_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455130
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_CONF33_octanol
Cl	-4.248488	4.232798	0.407685
Cl	-5.437168	3.620367	-2.147758
F	5.132416	-3.445890	0.822081
O	1.075633	1.012427	-0.990066
O	0.334246	1.991500	0.886452
O	2.528047	-3.606139	0.281452
N	3.564209	2.344981	-2.718816
C	-2.211223	0.254835	0.185589
C	-2.457458	1.699567	-0.135244
C	-1.211360	1.017368	-0.665463
C	-2.984645	-0.827785	-0.526718
C	-1.890690	-0.096251	1.617104
C	-3.479338	2.128400	-1.097547
C	0.105655	1.411180	-0.140446
C	-4.272859	3.182604	-0.956185
C	2.423133	1.245850	-0.639398
C	3.138320	-0.035910	-0.255364
C	3.051166	1.857778	-1.814424
C	2.454554	-1.237555	-0.161397
C	4.501284	0.014182	0.016147
C	3.132961	-2.390983	0.210603
C	5.184037	-1.136343	0.372183
C	4.492271	-2.326106	0.471787
C	1.322209	-3.701813	0.931030
C	1.116493	-3.112303	2.171703
C	0.327593	-4.451970	0.323261
C	-0.105666	-3.284108	2.804945
C	-0.888016	-4.620344	0.972247
C	-1.111959	-4.034025	2.210004
H	-2.281029	2.375383	0.693785
H	-1.214652	0.751101	-1.716308
H	-2.458565	-1.780387	-0.439637
H	-3.971033	-0.953368	-0.076253
H	-3.123703	-0.629603	-1.588839
H	-1.200305	-0.940305	1.665676
H	-1.458863	0.728943	2.179244
H	-2.807197	-0.393652	2.130120
H	-3.595896	1.549079	-2.005679
H	2.499666	1.967537	0.181258
H	1.395907	-1.302311	-0.377864
H	5.043121	0.949697	-0.050820
H	6.245037	-1.107527	0.583340
H	1.898090	-2.532148	2.647052
H	0.506298	-4.904521	-0.644075
H	-0.269263	-2.826642	3.772261
H	-1.664563	-5.208269	0.500312
H	-2.062883	-4.161973	2.710073

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	1.721523
Cl2	C15	1.722527
F3	C23	1.336566
O4	C14	1.349709
O4	C16	1.411811
O5	C14	1.201476
O6	C21	1.359244
O6	C24	1.373008
N7	C18	1.148262
C8	C12	1.508389
C8	C10	1.518378
C8	C9	1.500272
C8	C11	1.509182
C9	C10	1.516340
C9	H30	1.084040
C9	C13	1.467707
C10	H31	1.084059
C10	C14	1.471482
C11	H32	1.091693
C11	H34	1.089364
C11	H33	1.091628
C12	H36	1.087852
C12	H35	1.091521
C12	H37	1.091613
C13	H38	1.083468
C13	C15	1.327029
C16	C18	1.466140
C16	C17	1.517196
C16	H39	1.095521
C17	C20	1.390647
C17	C19	1.385755
C19	C21	1.388890
C19	H40	1.082490
C20	C22	1.384421
C20	H41	1.083171
C21	C23	1.385695
C22	H42	1.082192
C22	C23	1.379854
C24	C26	1.386138
C24	C25	1.388924
C25	C27	1.387150
C25	H43	1.083250
C26	H44	1.082810
C26	C28	1.388250
C27	H45	1.082469
C27	C29	1.388869
C28	C29	1.387791
C28	H46	1.082314
C29	H47	1.081987

Solvation input


CPCM Dielectric	-0.03191751Eh
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	-2149.93736181	Eh
Nuclear Repulsion	2948.73243813	Eh
Electronic Energy	-5098.66979995	Eh
One Electron Energy	-8809.80827126	Eh
Two Electron Energy	3711.13847132	Eh
Potential Energy	-4293.39246058	Eh
Kinetic Energy	2143.45509877	Eh
Virial Ratio	2.00302421
Dispersion correction	-0.026109840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75260	-1.82106	-1.06847
y	-24.50350	23.12246	-1.38105
z	11.10501	-10.11300	0.99201
μ [Debye]			5.10452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93736181	Eh
Final Single Point Energy	-2149.96347165
CPCM Dielectric	-0.03191751	Eh
Nuclear Repulsion	2948.73243813	Eh
Dispersion correction	-0.026109840	Eh

Report data

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