Cyfluthrin_CONF194_octanol

Title:	Cyfluthrin_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455077
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_CONF194_octanol
Cl	-2.297039	3.803986	-1.977764
Cl	-5.177947	3.580791	-1.978088
F	4.717978	-2.670428	1.992604
O	0.620854	0.929694	-1.119945
O	0.643288	2.220608	0.704394
O	2.465707	-3.428262	0.778009
N	2.603156	0.583981	-3.727269
C	-2.134056	0.829794	1.229686
C	-2.373556	2.168128	0.623181
C	-1.404566	1.220141	-0.050249
C	-3.170794	-0.253055	1.054110
C	-1.397664	0.752704	2.544077
C	-3.641739	2.498799	-0.064393
C	0.030823	1.532176	-0.069659
C	-3.699372	3.203235	-1.185202
C	2.029595	1.042661	-1.219727
C	2.742856	0.051276	-0.329952
C	2.336249	0.779264	-2.627920
C	2.226356	-1.228931	-0.171905
C	3.930468	0.409579	0.290358
C	2.896089	-2.148430	0.617561
C	4.613272	-0.512574	1.069045
C	4.084748	-1.775075	1.231271
C	1.168314	-3.642455	1.171133
C	0.490741	-4.695255	0.574862
C	0.566978	-2.874001	2.159386
C	-0.804605	-4.984835	0.979640
C	-0.730745	-3.172789	2.549725
C	-1.421700	-4.225178	1.963778
H	-1.906871	3.003866	1.139502
H	-1.765409	0.724282	-0.943982
H	-3.935162	-0.184025	1.830973
H	-3.672301	-0.203461	0.086875
H	-2.707634	-1.238334	1.132962
H	-0.786278	-0.149639	2.600359
H	-0.752935	1.609409	2.726537
H	-2.120798	0.711575	3.360838
H	-4.575325	2.165559	0.374820
H	2.368926	2.060082	-0.997546
H	1.307250	-1.524119	-0.664704
H	4.331093	1.407784	0.169280
H	5.539576	-0.246948	1.561658
H	0.973649	-5.282648	-0.196011
H	1.101278	-2.057927	2.630577
H	-1.334560	-5.806354	0.515257
H	-1.199796	-2.579624	3.324229
H	-2.432777	-4.452282	2.275034

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	1.719184
Cl2	C15	1.719710
F3	C23	1.335015
O4	C16	1.416781
O4	C14	1.346931
O5	C14	1.203416
O6	C24	1.372463
O6	C21	1.359758
N7	C18	1.148017
C8	C9	1.488740
C8	C12	1.508589
C8	C10	1.524060
C8	C11	1.509376
C9	H30	1.087585
C9	C13	1.479996
C9	C10	1.513648
C10	H31	1.083902
C10	C14	1.469042
C11	H32	1.092035
C11	H34	1.091563
C11	H33	1.090648
C12	H36	1.087617
C12	H35	1.091413
C12	H37	1.091656
C13	H38	1.084223
C13	C15	1.325053
C16	C17	1.511054
C16	C18	1.465067
C16	H39	1.095288
C17	C20	1.386935
C17	C19	1.389489
C19	H40	1.083855
C19	C21	1.384658
C20	C22	1.386701
C20	H41	1.082392
C21	C23	1.388864
C22	H42	1.082249
C22	C23	1.378247
C24	C26	1.388802
C24	C25	1.386734
C25	H43	1.082809
C25	C27	1.387668
C26	C28	1.387705
C26	H44	1.083270
C27	H45	1.082311
C27	C29	1.387953
C28	C29	1.388624
C28	H46	1.082456
C29	H47	1.082004

Solvation input


CPCM Dielectric	-0.03205291Eh
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	-2149.93607129	Eh
Nuclear Repulsion	3011.42774431	Eh
Electronic Energy	-5161.36381560	Eh
One Electron Energy	-8935.73829456	Eh
Two Electron Energy	3774.37447897	Eh
Potential Energy	-4293.41685334	Eh
Kinetic Energy	2143.48078205	Eh
Virial Ratio	2.00301159
Dispersion correction	-0.027280889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.66824	3.17143	-1.49681
y	-19.41834	19.26289	-0.15545
z	22.45220	-20.44983	2.00238
μ [Debye]			6.36674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93607129	Eh
Final Single Point Energy	-2149.96335218
CPCM Dielectric	-0.03205291	Eh
Nuclear Repulsion	3011.42774431	Eh
Dispersion correction	-0.027280889	Eh

Report data

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