Cyfluthrin_CONF161_octanol

Title:	Cyfluthrin_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455058
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_CONF161_octanol
Cl	-2.784008	-0.443104	-0.515850
Cl	-4.769207	0.168743	1.482113
F	2.950196	-2.994676	1.661828
O	1.027283	2.513737	-0.624233
O	1.488560	3.088553	1.480814
O	0.500035	-2.257005	0.715185
N	2.759111	1.819332	-3.344295
C	-1.625345	3.988430	-0.285045
C	-1.810354	2.519872	-0.049547
C	-0.744962	3.287325	0.728932
C	-2.608208	4.978036	0.295709
C	-1.091349	4.428362	-1.627465
C	-2.949112	1.966761	0.692823
C	0.687210	2.974922	0.589486
C	-3.429321	0.736334	0.560171
C	2.343937	2.012860	-0.771961
C	2.510175	0.658695	-0.119352
C	2.557948	1.914239	-2.217530
C	1.435170	-0.219967	-0.059472
C	3.739734	0.292723	0.405933
C	1.582238	-1.447692	0.557395
C	3.902680	-0.951034	0.999045
C	2.822570	-1.802692	1.074500
C	0.451708	-3.462836	0.067373
C	-0.442781	-4.393901	0.579604
C	1.209879	-3.750111	-1.058849
C	-0.576467	-5.623855	-0.043927
C	1.066625	-4.990251	-1.668737
C	0.178893	-5.931091	-1.168892
H	-1.425743	1.889583	-0.842553
H	-0.990944	3.509597	1.760996
H	-3.500210	5.043469	-0.329730
H	-2.924702	4.730134	1.308250
H	-2.157087	5.970971	0.334832
H	-1.927825	4.703398	-2.272448
H	-0.455236	5.309162	-1.523376
H	-0.525284	3.660089	-2.148028
H	-3.437762	2.600907	1.422824
H	3.088172	2.713443	-0.378583
H	0.466446	0.037736	-0.469333
H	4.577448	0.977271	0.364534
H	4.855621	-1.247343	1.417649
H	-1.027375	-4.152451	1.458657
H	1.899264	-3.025388	-1.474153
H	-1.273429	-6.348091	0.357921
H	1.656825	-5.214479	-2.547940
H	0.074179	-6.893773	-1.651435

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	1.722012
Cl2	C15	1.722623
F3	C23	1.334941
O4	C16	1.416432
O4	C14	1.342183
O5	C14	1.203968
O6	C21	1.360532
O6	C24	1.369680
N7	C18	1.148509
C8	C10	1.514850
C8	C11	1.510833
C8	C12	1.510226
C8	C9	1.498783
C9	H30	1.083535
C9	C13	1.467588
C9	C10	1.526458
C10	H31	1.084006
C10	C14	1.472466
C11	H34	1.091311
C11	H33	1.089432
C11	H32	1.091386
C12	H36	1.091459
C12	H37	1.087041
C12	H35	1.091485
C13	H38	1.083430
C13	C15	1.327459
C16	H39	1.095193
C16	C18	1.464649
C16	C17	1.512381
C17	C19	1.389701
C17	C20	1.386245
C19	H40	1.082970
C19	C21	1.381833
C20	H41	1.082629
C20	C22	1.387539
C21	C23	1.389909
C22	H42	1.082185
C22	C23	1.377553
C24	C26	1.387705
C24	C25	1.389019
C25	H43	1.082951
C25	C27	1.385442
C26	H44	1.083029
C26	C28	1.389400
C27	C29	1.389428
C27	H45	1.082477
C28	C29	1.386756
C28	H46	1.082410
C29	H47	1.081929

Solvation input


CPCM Dielectric	-0.03394810Eh
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	-2149.93584673	Eh
Nuclear Repulsion	3034.19444212	Eh
Electronic Energy	-5184.13028884	Eh
One Electron Energy	-8981.79749515	Eh
Two Electron Energy	3797.66720631	Eh
Potential Energy	-4293.40211027	Eh
Kinetic Energy	2143.46626354	Eh
Virial Ratio	2.00301828
Dispersion correction	-0.026047296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15343	-5.36345	-0.21002
y	16.80099	-15.51333	1.28766
z	-7.98580	8.38710	0.40130
μ [Debye]			3.46956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93584673	Eh
Final Single Point Energy	-2149.96189402
CPCM Dielectric	-0.0339481	Eh
Nuclear Repulsion	3034.19444212	Eh
Dispersion correction	-0.026047296	Eh

Report data

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