Cyfluthrin_CONF19_octanol

Title:	Cyfluthrin_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455075
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_CONF19_octanol
Cl	-2.728290	-1.050618	0.145968
Cl	-4.740022	-0.444562	2.122352
F	4.215197	-2.989180	0.974977
O	0.846084	2.202267	-0.254276
O	1.302455	3.045709	1.761116
O	1.738623	-2.856847	0.129786
N	2.509371	2.186400	-3.103545
C	-1.913226	3.443225	0.032257
C	-1.965183	1.990894	0.397497
C	-0.959379	2.907536	1.083732
C	-2.969447	4.392526	0.547731
C	-1.445101	3.804135	-1.357844
C	-3.049208	1.414435	1.201096
C	0.494396	2.737305	0.923682
C	-3.445215	0.148458	1.151711
C	2.226594	2.020077	-0.510505
C	2.734681	0.676080	-0.044910
C	2.366510	2.123787	-1.965871
C	1.930656	-0.452671	-0.170581
C	4.026666	0.573374	0.444191
C	2.434433	-1.696308	0.174738
C	4.533345	-0.668999	0.799198
C	3.740382	-1.782901	0.651068
C	0.683441	-3.023705	-0.731418
C	0.749781	-2.648915	-2.067121
C	-0.441516	-3.653960	-0.223054
C	-0.340126	-2.894969	-2.889657
C	-1.516750	-3.909777	-1.062440
C	-1.475289	-3.522963	-2.394330
H	-1.540866	1.327748	-0.346548
H	-1.206710	3.197783	2.098435
H	-3.882112	4.308613	-0.045151
H	-3.230472	4.223856	1.591794
H	-2.616079	5.421862	0.465909
H	-0.868308	4.730683	-1.351086
H	-0.844361	3.032168	-1.831781
H	-2.316578	3.966421	-1.994728
H	-3.570332	2.061987	1.896071
H	2.825758	2.821246	-0.065855
H	0.915618	-0.366643	-0.537955
H	4.646379	1.454544	0.547898
H	5.540799	-0.771148	1.180879
H	1.635012	-2.172022	-2.469141
H	-0.472939	-3.944592	0.819432
H	-0.294305	-2.597281	-3.929176
H	-2.393761	-4.404717	-0.665942
H	-2.319504	-3.712570	-3.043920

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	1.721419
Cl2	C15	1.723468
F3	C23	1.336217
O4	C16	1.415858
O4	C14	1.340722
O5	C14	1.203897
O6	C21	1.353892
O6	C24	1.372196
N7	C18	1.148317
C8	C10	1.517362
C8	C11	1.510791
C8	C12	1.510555
C8	C9	1.498454
C9	C13	1.467374
C9	H30	1.083241
C9	C10	1.524071
C10	H31	1.083992
C10	C14	1.472432
C11	H34	1.091374
C11	H33	1.089335
C11	H32	1.091562
C12	H35	1.091433
C12	H36	1.086940
C12	H37	1.091527
C13	H38	1.083459
C13	C15	1.327388
C16	H39	1.094798
C16	C18	1.465750
C16	C17	1.510384
C17	C19	1.391520
C17	C20	1.385277
C19	H40	1.082897
C19	C21	1.385521
C20	H41	1.082248
C20	C22	1.387892
C21	C23	1.392800
C22	H42	1.082164
C22	C23	1.375322
C24	C26	1.386068
C24	C25	1.388874
C25	H43	1.082904
C25	C27	1.387446
C26	C28	1.387854
C26	H44	1.082696
C27	H45	1.082274
C27	C29	1.388640
C28	C29	1.387543
C28	H46	1.082277
C29	H47	1.081951

Solvation input


CPCM Dielectric	-0.03258736Eh
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	-2149.93582452	Eh
Nuclear Repulsion	3069.90539306	Eh
Electronic Energy	-5219.84121758	Eh
One Electron Energy	-9052.86021635	Eh
Two Electron Energy	3833.01899877	Eh
Potential Energy	-4293.40549986	Eh
Kinetic Energy	2143.46967534	Eh
Virial Ratio	2.00301667
Dispersion correction	-0.026980150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55456	1.51729	-1.03728
y	22.20558	-20.92202	1.28357
z	-11.19945	11.45907	0.25961
μ [Debye]			4.24631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93582452	Eh
Final Single Point Energy	-2149.96280467
CPCM Dielectric	-0.03258736	Eh
Nuclear Repulsion	3069.90539306	Eh
Dispersion correction	-0.026980150	Eh

Report data

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